N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide

C21H26N4O4 — CID 34731348

IUPACN-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)14-23-21(27)18-6-3-4-7-19(18)24-20(26)8-5-13-22-16-9-11-17(12-10-16)25(28)29/h3-4,6-7,9-12,15,22H,5,8,13-14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDSQQGLPIRDDIND-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.81
Rot. Bonds10

About N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide

N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide (PubChem CID 34731348) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
PubChem CID34731348
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)14-23-21(27)18-6-3-4-7-19(18)24-20(26)8-5-13-22-16-9-11-17(12-10-16)25(28)29/h3-4,6-7,9-12,15,22H,5,8,13-14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDSQQGLPIRDDIND-UHFFFAOYSA-N
XLogP3.81
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.81
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-methylpropyl)-2-(pentanoylamino)benzamide
CID 34734618
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
2-(butanoylamino)-N-(2-methylpropyl)benzamide
CID 37034782
2-[[2-(4-bromoanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 26017539
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-[4-(4-methoxyphenoxy)butanoylamino]-N-(2-methylpropyl)benzamide
CID 21367669
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 55627006
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The IUPAC name of N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide (CID 34731348) is N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The canonical SMILES for N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The InChIKey is DSQQGLPIRDDIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(2)14-23-21(27)18-6-3-4-7-19(18)24-20(26)8-5-13-22-16-9-11-17(12-10-16)25(28)29/h3-4,6-7,9-12,15,22H,5,8,13-14H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide?
N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide has a molecular weight of 398.46 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide is sourced from PubChem (CID 34731348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).