4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide

C16H16N4O4 — CID 38402521

IUPAC4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N4O4/c1-18-15(21)8-10-2-5-12(6-3-10)19-16(22)11-4-7-13(17)14(9-11)20(23)24/h2-7,9H,8,17H2,1H3,(H,18,21)(H,19,22)
InChIKeyIEZIYSMVYIHNFQ-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.72
Rot. Bonds5

About 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide

4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide (PubChem CID 38402521) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
PubChem CID38402521
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N4O4/c1-18-15(21)8-10-2-5-12(6-3-10)19-16(22)11-4-7-13(17)14(9-11)20(23)24/h2-7,9H,8,17H2,1H3,(H,18,21)(H,19,22)
InChIKeyIEZIYSMVYIHNFQ-UHFFFAOYSA-N
XLogP1.72
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.72
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-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
CID 42372191
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide (CID 38402521) is 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide is CNC(=O)Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
The InChIKey is IEZIYSMVYIHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-18-15(21)8-10-2-5-12(6-3-10)19-16(22)11-4-7-13(17)14(9-11)20(23)24/h2-7,9H,8,17H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide?
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide has a molecular weight of 328.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 38402521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).