[2-[(3-Methylbutyl)Amino]-3-Pyridinyl][4-(Phenylmethyl)-1-Piperazinyl]Methanone

CAS: 1270138-40-3 | C22H30N4O

Loading 3D structure...

CAS Registry Number: 1270138-40-3

Molecular Formula: C22H30N4O

Molecular Mass: 366.51 g/mol

[2-[(3-Methylbutyl)Amino]-3-Pyridinyl][4-(Phenylmethyl)-1-Piperazinyl]Methanone

Methanone, [2-[(3-methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]-

[2-[(3-Methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]methanone

NSI 189

(4-Benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone

CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	366.51 g/mol	CAS Common Chemistry
	366.5090000000001 g/mol	RDKit
	366.24196158 g/mol	RDKit
Canonical SMILES	O=C(C1=CC=CN=C1NCCC(C)C)N2CCN(CC=3C=CC=CC3)CC2	CAS Common Chemistry
InChI	InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)	CAS Common Chemistry
InChI Key	InChIKey=DYTOQURYRYYNOR-UHFFFAOYSA-N	CAS Common Chemistry
Name	[2-[(3-Methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]methanone	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	48.470000000000006 Å²	RDKit
LogP	3.497600000000002	RDKit
Molar Refractivity	109.80420000000005	RDKit