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

C22H22ClNO3 — CID 118562065

IUPAC4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)C1=C(Cc2ccccc2Cl)CCCC1
InChIInChI=1S/C22H22ClNO3/c23-20-8-4-2-6-18(20)13-17-5-1-3-7-19(17)21(25)24-14-15-9-11-16(12-10-15)22(26)27/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,25)(H,26,27)
InChIKeyQXYGHQHABPHVTN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.77
Rot. Bonds6

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

4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 118562065) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
PubChem CID118562065
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)C1=C(Cc2ccccc2Cl)CCCC1
InChIInChI=1S/C22H22ClNO3/c23-20-8-4-2-6-18(20)13-17-5-1-3-7-19(17)21(25)24-14-15-9-11-16(12-10-15)22(26)27/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,25)(H,26,27)
InChIKeyQXYGHQHABPHVTN-UHFFFAOYSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
CID 118562101
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
CID 118562079
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
4-[[[2-[(2-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]methyl]benzoic acid
CID 178019129
4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 1408319
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34450094
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 103602653
4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid (CID 118562065) is 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)C1=C(Cc2ccccc2Cl)CCCC1.
What is the InChIKey of 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QXYGHQHABPHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c23-20-8-4-2-6-18(20)13-17-5-1-3-7-19(17)21(25)24-14-15-9-11-16(12-10-15)22(26)27/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 383.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118562065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).