4-(4-nitroanilino)-N-prop-2-enylbutanamide

C13H17N3O3 — CID 29205202

IUPAC4-(4-nitroanilino)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O3/c1-2-9-15-13(17)4-3-10-14-11-5-7-12(8-6-11)16(18)19/h2,5-8,14H,1,3-4,9-10H2,(H,15,17)
InChIKeyQFCFQAPBRABSIC-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.09
Rot. Bonds8

About 4-(4-nitroanilino)-N-prop-2-enylbutanamide

4-(4-nitroanilino)-N-prop-2-enylbutanamide (PubChem CID 29205202) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-nitroanilino)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-(4-nitroanilino)-N-prop-2-enylbutanamide
PubChem CID29205202
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(4-nitroanilino)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O3/c1-2-9-15-13(17)4-3-10-14-11-5-7-12(8-6-11)16(18)19/h2,5-8,14H,1,3-4,9-10H2,(H,15,17)
InChIKeyQFCFQAPBRABSIC-UHFFFAOYSA-N
XLogP2.09
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-nitroanilino)-N-prop-2-enylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
5-(4-nitroanilino)pentanoic acid
CID 28972234
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
2-[3-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
CID 119199256
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-N-prop-2-enylbutanamide?
The IUPAC name of 4-(4-nitroanilino)-N-prop-2-enylbutanamide (CID 29205202) is 4-(4-nitroanilino)-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-(4-nitroanilino)-N-prop-2-enylbutanamide?
The canonical SMILES for 4-(4-nitroanilino)-N-prop-2-enylbutanamide is C=CCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitroanilino)-N-prop-2-enylbutanamide?
The InChIKey is QFCFQAPBRABSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-9-15-13(17)4-3-10-14-11-5-7-12(8-6-11)16(18)19/h2,5-8,14H,1,3-4,9-10H2,(H,15,17).
What are the key properties of 4-(4-nitroanilino)-N-prop-2-enylbutanamide?
4-(4-nitroanilino)-N-prop-2-enylbutanamide has a molecular weight of 263.30 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-N-prop-2-enylbutanamide is sourced from PubChem (CID 29205202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).