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

C18H23ClN4O3 — CID 119332473

IUPAC2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C(N)c2ccccc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-13-8-9-15(16(12-13)22(24)25)20-10-5-11-21-18(23)17(19)14-6-3-2-4-7-14;/h2-4,6-9,12,17,20H,5,10-11,19H2,1H3,(H,21,23);1H
InChIKeyHZUVSQPAXPIVOG-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.94
Rot. Bonds8

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

2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride (PubChem CID 119332473) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
PubChem CID119332473
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C(N)c2ccccc2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-13-8-9-15(16(12-13)22(24)25)20-10-5-11-21-18(23)17(19)14-6-3-2-4-7-14;/h2-4,6-9,12,17,20H,5,10-11,19H2,1H3,(H,21,23);1H
InChIKeyHZUVSQPAXPIVOG-UHFFFAOYSA-N
XLogP2.94
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.94
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
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-amino-N-(3-anilinopropyl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669990
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
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
(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride (CID 119332473) is 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride is Cc1ccc(NCCCNC(=O)C(N)c2ccccc2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride?
The InChIKey is HZUVSQPAXPIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c1-13-8-9-15(16(12-13)22(24)25)20-10-5-11-21-18(23)17(19)14-6-3-2-4-7-14;/h2-4,6-9,12,17,20H,5,10-11,19H2,1H3,(H,21,23);1H.
What are the key properties of 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride?
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 119332473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).