chempirical

4-Ibp

C19H21IN2OCAS 155798-08-6420.29 g/mol

Open in Covalent MOL file
NNHOI
AmideAryl halideTertiary amine

Properties

Molecular formula
C19H21IN2O
Molar mass
420.29 g/mol
Exact mass
420.0699 Da
logP
3.69Crippen estimate
Polar surface area
32.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
155798-08-6
SMILES
C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
InChIKey
HELCSESNNDZLFM-UHFFFAOYSA-N
InChI
InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)

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Names and synonyms

1 names
  • N-(N-Benzylpiperidin-4-yl)-4-iodobenzamide

Work with 4-Ibp

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Benzyl-3-acetamidopyrrolidine28506-01-651 % similar 1-Benzyl-4-(phenylamino)piperidine1155-56-247 % similar 1-(Phenylmethyl)-4-piperidinecarboxaldehyde22065-85-647 % similar N-Methyl-1-(phenylmethyl)-4-piperidinamine7006-50-047 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-846 % similar 1-Benzyl-4-chloropiperidine67848-71-945 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-743 % similar (S)-(-)-1-Benzyl-3-(boc-amino)pyrrolidine131852-53-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook