[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone

C20H24N4O3 — CID 119469455

IUPAC[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
SMILESNCC1CCCCN1C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c21-13-17-8-4-5-11-23(17)20(25)16-9-10-18(19(12-16)24(26)27)22-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17,22H,4-5,8,11,13-14,21H2
InChIKeyWZJRUJBOKZZEJP-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.16
Rot. Bonds6

About [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone

[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone (PubChem CID 119469455) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
PubChem CID119469455
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
SMILESNCC1CCCCN1C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c21-13-17-8-4-5-11-23(17)20(25)16-9-10-18(19(12-16)24(26)27)22-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17,22H,4-5,8,11,13-14,21H2
InChIKeyWZJRUJBOKZZEJP-UHFFFAOYSA-N
XLogP3.16
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone (CID 119469455) is [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone is NCC1CCCCN1C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone?
The InChIKey is WZJRUJBOKZZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-13-17-8-4-5-11-23(17)20(25)16-9-10-18(19(12-16)24(26)27)22-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,17,22H,4-5,8,11,13-14,21H2.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone?
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone has a molecular weight of 368.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 119469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).