N-butan-2-yl-3-(3-nitroanilino)propanamide

C13H19N3O3 — CID 54893739

IUPACN-butan-2-yl-3-(3-nitroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-10(2)15-13(17)7-8-14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyZGJDHVOEHUSNAY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.31
Rot. Bonds7

About N-butan-2-yl-3-(3-nitroanilino)propanamide

N-butan-2-yl-3-(3-nitroanilino)propanamide (PubChem CID 54893739) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-nitroanilino)propanamide
PubChem CID54893739
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-butan-2-yl-3-(3-nitroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-10(2)15-13(17)7-8-14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyZGJDHVOEHUSNAY-UHFFFAOYSA-N
XLogP2.31
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-3-(3-nitroanilino)propanamide 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

3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
3-(3-nitroanilino)propanoic acid
CID 3428930
N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
CID 63671283
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-(3-nitroanilino)propanamide
CID 21238871
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612
1-(3-nitroanilino)propan-2-ol
CID 43500225
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-nitroanilino)propanamide?
The IUPAC name of N-butan-2-yl-3-(3-nitroanilino)propanamide (CID 54893739) is N-butan-2-yl-3-(3-nitroanilino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(3-nitroanilino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(3-nitroanilino)propanamide is CCC(C)NC(=O)CCNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-3-(3-nitroanilino)propanamide?
The InChIKey is ZGJDHVOEHUSNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10(2)15-13(17)7-8-14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-butan-2-yl-3-(3-nitroanilino)propanamide?
N-butan-2-yl-3-(3-nitroanilino)propanamide has a molecular weight of 265.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-nitroanilino)propanamide is sourced from PubChem (CID 54893739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).