N-benzyl-N'-(2-nitrophenyl)butanediamide

C17H17N3O4 — CID 4619061

IUPACN-benzyl-N'-(2-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-16(18-12-13-6-2-1-3-7-13)10-11-17(22)19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-12H2,(H,18,21)(H,19,22)
InChIKeyYSKCYZNQDYCQGX-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.63
Rot. Bonds7

About N-benzyl-N'-(2-nitrophenyl)butanediamide

N-benzyl-N'-(2-nitrophenyl)butanediamide (PubChem CID 4619061) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-benzyl-N'-(2-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(2-nitrophenyl)butanediamide
PubChem CID4619061
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-benzyl-N'-(2-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-16(18-12-13-6-2-1-3-7-13)10-11-17(22)19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-12H2,(H,18,21)(H,19,22)
InChIKeyYSKCYZNQDYCQGX-UHFFFAOYSA-N
XLogP2.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.63
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'}

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Related Compounds

N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
N-benzyl-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3284801
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-[(4-fluorophenyl)methyl]-N'-(2-nitrophenyl)oxamide
CID 7585343
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(2-nitrophenyl)butanediamide?
The IUPAC name of N-benzyl-N'-(2-nitrophenyl)butanediamide (CID 4619061) is N-benzyl-N'-(2-nitrophenyl)butanediamide.
What is the SMILES notation for N-benzyl-N'-(2-nitrophenyl)butanediamide?
The canonical SMILES for N-benzyl-N'-(2-nitrophenyl)butanediamide is O=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-(2-nitrophenyl)butanediamide?
The InChIKey is YSKCYZNQDYCQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16(18-12-13-6-2-1-3-7-13)10-11-17(22)19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-12H2,(H,18,21)(H,19,22).
What are the key properties of N-benzyl-N'-(2-nitrophenyl)butanediamide?
N-benzyl-N'-(2-nitrophenyl)butanediamide has a molecular weight of 327.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(2-nitrophenyl)butanediamide is sourced from PubChem (CID 4619061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).