3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide

C17H25N3O4 — CID 2268693

IUPAC3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide
SMILESCC(C)CC(=O)NC(NC(=O)CC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-11(2)8-15(21)18-17(19-16(22)9-12(3)4)13-6-5-7-14(10-13)20(23)24/h5-7,10-12,17H,8-9H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyDQGDCCQXWQIEMO-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.92
Rot. Bonds8

About 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide

3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide (PubChem CID 2268693) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide
PubChem CID2268693
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide
SMILESCC(C)CC(=O)NC(NC(=O)CC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-11(2)8-15(21)18-17(19-16(22)9-12(3)4)13-6-5-7-14(10-13)20(23)24/h5-7,10-12,17H,8-9H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyDQGDCCQXWQIEMO-UHFFFAOYSA-N
XLogP2.92
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide?
The IUPAC name of 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide (CID 2268693) is 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide?
The canonical SMILES for 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide is CC(C)CC(=O)NC(NC(=O)CC(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide?
The InChIKey is DQGDCCQXWQIEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)8-15(21)18-17(19-16(22)9-12(3)4)13-6-5-7-14(10-13)20(23)24/h5-7,10-12,17H,8-9H2,1-4H3,(H,18,21)(H,19,22).
What are the key properties of 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide?
3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide has a molecular weight of 335.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 2268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).