(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride

C16H27ClN4O3 — CID 119799103

IUPAC(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-11(2)9-13(17)16(21)19-8-4-7-18-14-6-5-12(3)10-15(14)20(22)23;/h5-6,10-11,13,18H,4,7-9,17H2,1-3H3,(H,19,21);1H/t13-;/m0./s1
InChIKeyMZMZUAZPSMZTCH-ZOWNYOTGSA-N
MW358.87 g/mol
LogP2.62
Rot. Bonds9

About (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride (PubChem CID 119799103) has the molecular formula C16H27ClN4O3 and a molecular weight of 358.87 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
PubChem CID119799103
Molecular FormulaC16H27ClN4O3
Molecular Weight358.87 g/mol
Exact Mass358.18
IUPAC Name(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-11(2)9-13(17)16(21)19-8-4-7-18-14-6-5-12(3)10-15(14)20(22)23;/h5-6,10-11,13,18H,4,7-9,17H2,1-3H3,(H,19,21);1H/t13-;/m0./s1
InChIKeyMZMZUAZPSMZTCH-ZOWNYOTGSA-N
XLogP2.62
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.62
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

2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
CID 119332473
2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
CID 122003243
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119799063
(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119332467
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride (CID 119799103) is (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride is Cc1ccc(NCCCNC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride?
The InChIKey is MZMZUAZPSMZTCH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H26N4O3.ClH/c1-11(2)9-13(17)16(21)19-8-4-7-18-14-6-5-12(3)10-15(14)20(22)23;/h5-6,10-11,13,18H,4,7-9,17H2,1-3H3,(H,19,21);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride is sourced from PubChem (CID 119799103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).