4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide

C16H18N4O3 — CID 2947816

IUPAC4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
SMILESCc1cccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N4O3/c1-11-3-2-4-13(9-11)19-16(21)12-5-6-14(18-8-7-17)15(10-12)20(22)23/h2-6,9-10,18H,7-8,17H2,1H3,(H,19,21)
InChIKeyMAKHZTIVNWWWHC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.53
Rot. Bonds6

About 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide

4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide (PubChem CID 2947816) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
PubChem CID2947816
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
SMILESCc1cccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N4O3/c1-11-3-2-4-13(9-11)19-16(21)12-5-6-14(18-8-7-17)15(10-12)20(22)23/h2-6,9-10,18H,7-8,17H2,1H3,(H,19,21)
InChIKeyMAKHZTIVNWWWHC-UHFFFAOYSA-N
XLogP2.53
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide 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

4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
CID 126479522
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide (CID 2947816) is 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide is Cc1cccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide?
The InChIKey is MAKHZTIVNWWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-3-2-4-13(9-11)19-16(21)12-5-6-14(18-8-7-17)15(10-12)20(22)23/h2-6,9-10,18H,7-8,17H2,1H3,(H,19,21).
What are the key properties of 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide?
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide has a molecular weight of 314.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2947816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).