3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide

C31H29N3O5 — CID 87916092

IUPAC3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2cc(NC(=O)c3ccc(C)cc3)cc(-c3ccc(C(=O)NO)cc3)c2)cc1
InChIInChI=1S/C31H29N3O5/c1-20-3-7-23(8-4-20)30(36)33-27-18-25(22-9-11-24(12-10-22)31(37)34-38)17-26(19-27)29(35)32-16-15-21-5-13-28(39-2)14-6-21/h3-14,17-19,38H,15-16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyKQGHLDFDJMSBPC-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.01
Rot. Bonds9

About 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide

3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide (PubChem CID 87916092) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound Name3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide
PubChem CID87916092
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2cc(NC(=O)c3ccc(C)cc3)cc(-c3ccc(C(=O)NO)cc3)c2)cc1
InChIInChI=1S/C31H29N3O5/c1-20-3-7-23(8-4-20)30(36)33-27-18-25(22-9-11-24(12-10-22)31(37)34-38)17-26(19-27)29(35)32-16-15-21-5-13-28(39-2)14-6-21/h3-14,17-19,38H,15-16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyKQGHLDFDJMSBPC-UHFFFAOYSA-N
XLogP5.01
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164625810
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048012
N-[3-(diethylcarbamoyl)-5-[4-(hydroxycarbamoyl)phenyl]phenyl]-4-methoxy-2-methylbenzamide
CID 87916077
3-bromo-N-[2-(4-methoxyphenyl)ethyl]-5-methylbenzamide
CID 104851757
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
N-hydroxy-4-[3-[(4-methoxybenzoyl)amino]-5-(morpholine-4-carbonyl)phenyl]benzamide
CID 10217375
4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134060022
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448889

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide?
The IUPAC name of 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide (CID 87916092) is 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide.
What is the SMILES notation for 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide?
The canonical SMILES for 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide is COc1ccc(CCNC(=O)c2cc(NC(=O)c3ccc(C)cc3)cc(-c3ccc(C(=O)NO)cc3)c2)cc1.
What is the InChIKey of 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide?
The InChIKey is KQGHLDFDJMSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-20-3-7-23(8-4-20)30(36)33-27-18-25(22-9-11-24(12-10-22)31(37)34-38)17-26(19-27)29(35)32-16-15-21-5-13-28(39-2)14-6-21/h3-14,17-19,38H,15-16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide?
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide has a molecular weight of 523.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxycarbamoyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 87916092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).