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Phenyl N-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]Carbamate
CAS: 184177-81-9 | C23H23N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
184177-81-9
Molecular Formula:
C23H23N3O3
Molecular Mass:
389.46 g/mol
Names and Synonyms:
Phenyl N-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]Carbamate
Carbamic acid, N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-, phenyl ester
Carbamic acid, [4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-, phenyl ester
Phenyl N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamate
[4-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-phenyl]-carbamic acid phenyl ester
Identifiers:
SMILES:
O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1
InChI:
InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.46 g/mol | CAS Common Chemistry |
| 389.45500000000015 g/mol | RDKit | |
| 389.17394159599996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)NC2=CC=C(C=C2)N3CCN(C4=CC=C(O)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28) | CAS Common Chemistry |
| InChI Key | InChIKey=IKRKMYDCUZYKHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.04 Ų | RDKit |
| LogP | 4.329700000000003 | RDKit |
| Molar Refractivity | 115.0635 | RDKit |
