2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide

C24H23N3O5 — CID 71891603

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(O)cc1)C(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5/c1-25(2)21-13-10-17(14-22(21)27(31)32)23(29)19-6-4-5-7-20(19)24(30)26(3)15-16-8-11-18(28)12-9-16/h4-14,28H,15H2,1-3H3
InChIKeyKPBCIRASLWOREM-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.87
Rot. Bonds7

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide (PubChem CID 71891603) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
PubChem CID71891603
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(O)cc1)C(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5/c1-25(2)21-13-10-17(14-22(21)27(31)32)23(29)19-6-4-5-7-20(19)24(30)26(3)15-16-8-11-18(28)12-9-16/h4-14,28H,15H2,1-3H3
InChIKeyKPBCIRASLWOREM-UHFFFAOYSA-N
XLogP3.87
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide 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

2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide (CID 71891603) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide is CN(Cc1ccc(O)cc1)C(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is KPBCIRASLWOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-25(2)21-13-10-17(14-22(21)27(31)32)23(29)19-6-4-5-7-20(19)24(30)26(3)15-16-8-11-18(28)12-9-16/h4-14,28H,15H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 433.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 71891603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).