3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid

C23H28N2O3 — CID 122031736

IUPAC3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1C
InChIInChI=1S/C23H28N2O3/c1-16-8-9-20(12-17(16)2)25-22(28)23(10-3-4-11-23)15-24-14-18-6-5-7-19(13-18)21(26)27/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMPACEYYIXWWXLO-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.29
Rot. Bonds7

About 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid

3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid (PubChem CID 122031736) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
PubChem CID122031736
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1C
InChIInChI=1S/C23H28N2O3/c1-16-8-9-20(12-17(16)2)25-22(28)23(10-3-4-11-23)15-24-14-18-6-5-7-19(13-18)21(26)27/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMPACEYYIXWWXLO-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-1-[[(2-methyl-3-pyridinyl)methylamino]methyl]cyclopentane-1-carboxamide
CID 166200582
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
1-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
CID 119810650
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[(3-ethylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131356
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
CID 120501902
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid (CID 122031736) is 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid is Cc1ccc(NC(=O)C2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1C.
What is the InChIKey of 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid?
The InChIKey is MPACEYYIXWWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-8-9-20(12-17(16)2)25-22(28)23(10-3-4-11-23)15-24-14-18-6-5-7-19(13-18)21(26)27/h5-9,12-13,24H,3-4,10-11,14-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid?
3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).