methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate

C23H24N2O4 — CID 18873801

IUPACmethyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O4/c1-29-23(28)17-11-13-18(14-12-17)25-22(27)20-10-6-5-9-19(20)21(26)24-15-16-7-3-2-4-8-16/h2-8,11-14,19-20H,9-10,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyDEVNFLWNOOFQQY-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.31
Rot. Bonds6

About methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate

methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate (PubChem CID 18873801) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
PubChem CID18873801
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O4/c1-29-23(28)17-11-13-18(14-12-17)25-22(27)20-10-6-5-9-19(20)21(26)24-15-16-7-3-2-4-8-16/h2-8,11-14,19-20H,9-10,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyDEVNFLWNOOFQQY-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109136126
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873802
methyl 4-[[6-[(3-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873798
methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
CID 118562025
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
2-N-benzyl-1-N-(4-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135067
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate (CID 18873801) is methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The InChIKey is DEVNFLWNOOFQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-29-23(28)17-11-13-18(14-12-17)25-22(27)20-10-6-5-9-19(20)21(26)24-15-16-7-3-2-4-8-16/h2-8,11-14,19-20H,9-10,15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 18873801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).