4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide

C18H20N4O4 — CID 55849464

IUPAC4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O4/c1-2-3-17(23)21-14-7-4-12(5-8-14)11-20-18(24)13-6-9-15(19)16(10-13)22(25)26/h4-10H,2-3,11,19H2,1H3,(H,20,24)(H,21,23)
InChIKeyGKMPHSNZSMSXSE-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.85
Rot. Bonds7

About 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide

4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide (PubChem CID 55849464) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
PubChem CID55849464
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O4/c1-2-3-17(23)21-14-7-4-12(5-8-14)11-20-18(24)13-6-9-15(19)16(10-13)22(25)26/h4-10H,2-3,11,19H2,1H3,(H,20,24)(H,21,23)
InChIKeyGKMPHSNZSMSXSE-UHFFFAOYSA-N
XLogP2.85
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 48505013
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221
4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 60515981
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
CID 46558439
N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78887137
N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide (CID 55849464) is 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide is CCCC(=O)Nc1ccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is GKMPHSNZSMSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-2-3-17(23)21-14-7-4-12(5-8-14)11-20-18(24)13-6-9-15(19)16(10-13)22(25)26/h4-10H,2-3,11,19H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide?
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 356.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 55849464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).