4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid

C23H27NO5 — CID 118562102

IUPAC4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(CC2CCCC2C(=O)NCc2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C23H27NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13,18,21H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGVXRPYTZTONAIH-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.68
Rot. Bonds8

About 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid

4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid (PubChem CID 118562102) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
PubChem CID118562102
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(CC2CCCC2C(=O)NCc2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C23H27NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13,18,21H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGVXRPYTZTONAIH-UHFFFAOYSA-N
XLogP3.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[2-[(3-hydroxy-5-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 144974031
methyl 4-[[[2-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562041
methyl 4-[[[2-[(3-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562064
cis-(1S,2R)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 125472183
methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 144974027
methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
CID 118562025
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 161394271
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
CID 118562079
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851613
4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688527

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid (CID 118562102) is 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid is COc1cc(CC2CCCC2C(=O)NCc2ccc(C(=O)O)cc2)cc(OC)c1.
What is the InChIKey of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is GVXRPYTZTONAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-28-19-11-16(12-20(13-19)29-2)10-18-4-3-5-21(18)22(25)24-14-15-6-8-17(9-7-15)23(26)27/h6-9,11-13,18,21H,3-5,10,14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid?
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).