N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide

C17H28N4O3 — CID 119660058

IUPACN-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H28N4O3/c1-13(2)16(18)10-12-20(3)17(22)5-4-11-19-14-6-8-15(9-7-14)21(23)24/h6-9,13,16,19H,4-5,10-12,18H2,1-3H3
InChIKeyFATGZAPOXQFTCW-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.62
Rot. Bonds10

About N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide

N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide (PubChem CID 119660058) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide
PubChem CID119660058
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H28N4O3/c1-13(2)16(18)10-12-20(3)17(22)5-4-11-19-14-6-8-15(9-7-14)21(23)24/h6-9,13,16,19H,4-5,10-12,18H2,1-3H3
InChIKeyFATGZAPOXQFTCW-UHFFFAOYSA-N
XLogP2.62
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-[4-[(3-amino-4-methylpentyl)-methylamino]-4-oxobutyl]-4-chlorobenzamide
CID 119659439
N-(3-amino-4-methylpentyl)-N-methylpentanamide;hydrochloride
CID 119657793
N-methyl-4-(4-nitroanilino)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443474
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119658585
N-(3-amino-4-methylpentyl)-3-[(4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 119657344
N-(3-amino-4-methylpentyl)-N-methylhexanamide;hydrochloride
CID 119658936
5-(4-nitroanilino)pentanoic acid
CID 28972234
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
N-(3-amino-4-methylpentyl)-4-(3,4-difluorophenyl)-N-methylbutanamide
CID 119659377
1-iodo-1-[2-(4-nitroanilino)ethyl]urea
CID 135326174

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide (CID 119660058) is N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide is CC(C)C(N)CCN(C)C(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide?
The InChIKey is FATGZAPOXQFTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13(2)16(18)10-12-20(3)17(22)5-4-11-19-14-6-8-15(9-7-14)21(23)24/h6-9,13,16,19H,4-5,10-12,18H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide?
N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide has a molecular weight of 336.44 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 119660058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).