N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride

C17H27ClN4O3 — CID 119611458

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N4O3.ClH/c18-12-13-4-1-2-5-16(13)20-17(22)6-3-11-19-14-7-9-15(10-8-14)21(23)24;/h7-10,13,16,19H,1-6,11-12,18H2,(H,20,22);1H
InChIKeyVPYUZEUDMLDIAY-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.84
Rot. Bonds8

About N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride (PubChem CID 119611458) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
PubChem CID119611458
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N4O3.ClH/c18-12-13-4-1-2-5-16(13)20-17(22)6-3-11-19-14-7-9-15(10-8-14)21(23)24;/h7-10,13,16,19H,1-6,11-12,18H2,(H,20,22);1H
InChIKeyVPYUZEUDMLDIAY-UHFFFAOYSA-N
XLogP2.84
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.84
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

N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide
CID 119591165
N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 119611368
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
N-[4-[[2-(aminomethyl)cyclohexyl]amino]-4-oxobutyl]-4-fluorobenzamide
CID 119609996
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-[2-(aminomethyl)cyclopentyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119604554
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride (CID 119611458) is N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride?
The InChIKey is VPYUZEUDMLDIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c18-12-13-4-1-2-5-16(13)20-17(22)6-3-11-19-14-7-9-15(10-8-14)21(23)24;/h7-10,13,16,19H,1-6,11-12,18H2,(H,20,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride is sourced from PubChem (CID 119611458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).