methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate

C23H24ClNO3 — CID 118562101

IUPACmethyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2=C(Cc3ccccc3Cl)CCCC2)cc1
InChIInChI=1S/C23H24ClNO3/c1-28-23(27)17-12-10-16(11-13-17)15-25-22(26)20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)24/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3,(H,25,26)
InChIKeyYZTYJLWYJKZTSK-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.86
Rot. Bonds6

About methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate

methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate (PubChem CID 118562101) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
PubChem CID118562101
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2=C(Cc3ccccc3Cl)CCCC2)cc1
InChIInChI=1S/C23H24ClNO3/c1-28-23(27)17-12-10-16(11-13-17)15-25-22(26)20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)24/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3,(H,25,26)
InChIKeyYZTYJLWYJKZTSK-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
CID 118562065
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
CID 118562079
methyl 4-[[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8013614
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844
N-[(4-methoxyphenyl)methyl]-2-prop-2-enylcyclohexene-1-carboxamide
CID 162417748

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate (CID 118562101) is methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2=C(Cc3ccccc3Cl)CCCC2)cc1.
What is the InChIKey of methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate?
The InChIKey is YZTYJLWYJKZTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-28-23(27)17-12-10-16(11-13-17)15-25-22(26)20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)24/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3,(H,25,26).
What are the key properties of methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate?
methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate has a molecular weight of 397.90 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118562101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).