3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride

C16H25ClN4O3 — CID 119799063

IUPAC3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C2CCC(N)C2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-11-3-6-14(15(9-11)20(22)23)18-7-2-8-19-16(21)12-4-5-13(17)10-12;/h3,6,9,12-13,18H,2,4-5,7-8,10,17H2,1H3,(H,19,21);1H
InChIKeyYSTAILGANYZWGB-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.37
Rot. Bonds7

About 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride

3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride (PubChem CID 119799063) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
PubChem CID119799063
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C2CCC(N)C2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-11-3-6-14(15(9-11)20(22)23)18-7-2-8-19-16(21)12-4-5-13(17)10-12;/h3,6,9,12-13,18H,2,4-5,7-8,10,17H2,1H3,(H,19,21);1H
InChIKeyYSTAILGANYZWGB-UHFFFAOYSA-N
XLogP2.37
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119332467
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
CID 119332473
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
CID 122003243
3-amino-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 66030675
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
CID 54061836

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride (CID 119799063) is 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride is Cc1ccc(NCCCNC(=O)C2CCC(N)C2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is YSTAILGANYZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-11-3-6-14(15(9-11)20(22)23)18-7-2-8-19-16(21)12-4-5-13(17)10-12;/h3,6,9,12-13,18H,2,4-5,7-8,10,17H2,1H3,(H,19,21);1H.
What are the key properties of 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride?
3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119799063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).