3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide

C27H24N4O3 — CID 123994342

IUPAC3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide
SMILESNN(C(=O)c1cc(C(=O)Nc2ccccc2)cc(C(O)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c28-31(24-14-8-3-9-15-24)27(34)21-17-19(25(32)29-22-10-4-1-5-11-22)16-20(18-21)26(33)30-23-12-6-2-7-13-23/h1-18,25,29,32H,28H2,(H,30,33)
InChIKeyPGJGZEWTLPTXPD-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.56
Rot. Bonds7

About 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide

3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide (PubChem CID 123994342) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide
PubChem CID123994342
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide
SMILESNN(C(=O)c1cc(C(=O)Nc2ccccc2)cc(C(O)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c28-31(24-14-8-3-9-15-24)27(34)21-17-19(25(32)29-22-10-4-1-5-11-22)16-20(18-21)26(33)30-23-12-6-2-7-13-23/h1-18,25,29,32H,28H2,(H,30,33)
InChIKeyPGJGZEWTLPTXPD-UHFFFAOYSA-N
XLogP4.56
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[3-[[3-[amino(phenyl)carbamoyl]benzoyl]amino]phenyl]carbamoyl]-N-phenylbenzamide
CID 123571630
3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide
CID 166779939
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
3,5-diamino-N-[4-(N-phenylanilino)phenyl]benzamide
CID 102457154
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
4-[(N-ethenylanilino)-hydroxymethyl]-N-phenylbenzamide
CID 123707757
molecular hydrogen;N-phenylbenzamide
CID 145238042
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
4-N-[4-[[4-[[2-[3-[[4-[[3-[[hydroxy-[4-(phenylcarbamoyl)phenyl]methyl]amino]phenyl]carbamoyl]benzoyl]amino]phenyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544160
5-(6-aminohexanoylamino)-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 143593017
3,5-dichloro-N-[4-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17230299

Frequently Asked Questions

What is the IUPAC name of 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide?
The IUPAC name of 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide (CID 123994342) is 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide is NN(C(=O)c1cc(C(=O)Nc2ccccc2)cc(C(O)Nc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide?
The InChIKey is PGJGZEWTLPTXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c28-31(24-14-8-3-9-15-24)27(34)21-17-19(25(32)29-22-10-4-1-5-11-22)16-20(18-21)26(33)30-23-12-6-2-7-13-23/h1-18,25,29,32H,28H2,(H,30,33).
What are the key properties of 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide?
3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide has a molecular weight of 452.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide is sourced from PubChem (CID 123994342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).