N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide

C18H28N4O3 — CID 119591165

IUPACN-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide
SMILESNCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H28N4O3/c19-13-17(14-5-2-1-3-6-14)21-18(23)7-4-12-20-15-8-10-16(11-9-15)22(24)25/h8-11,14,17,20H,1-7,12-13,19H2,(H,21,23)
InChIKeyLBHIGVLQBHIYRS-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.81
Rot. Bonds9

About N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide

N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide (PubChem CID 119591165) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide
PubChem CID119591165
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide
SMILESNCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H28N4O3/c19-13-17(14-5-2-1-3-6-14)21-18(23)7-4-12-20-15-8-10-16(11-9-15)22(24)25/h8-11,14,17,20H,1-7,12-13,19H2,(H,21,23)
InChIKeyLBHIGVLQBHIYRS-UHFFFAOYSA-N
XLogP2.81
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.81
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-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
N-(2-amino-1-cyclopentylethyl)-2-(4-nitrophenyl)acetamide
CID 106737533
N-(2-amino-1-cyclohexylethyl)-4-(methylamino)butanamide
CID 122080634
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]benzamide
CID 119591993
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-(2-amino-1-cyclohexylethyl)-4,4,4-trifluorobutanamide
CID 81486060
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119590036
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119590822
N-(2-amino-1-cyclohexylethyl)pentanamide;hydrochloride
CID 119589343
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77058189
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide (CID 119591165) is N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide is NCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide?
The InChIKey is LBHIGVLQBHIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c19-13-17(14-5-2-1-3-6-14)21-18(23)7-4-12-20-15-8-10-16(11-9-15)22(24)25/h8-11,14,17,20H,1-7,12-13,19H2,(H,21,23).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide?
N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide has a molecular weight of 348.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 119591165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).