2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid

C21H31N3O3 — CID 136547999

IUPAC2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid
SMILESCN(CCNC(=O)N1CCC(c2ccccc2C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C21H31N3O3/c1-23(17-6-2-3-7-17)15-12-22-21(27)24-13-10-16(11-14-24)18-8-4-5-9-19(18)20(25)26/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyGFLJGTCVIAPQCJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.15
Rot. Bonds6

About 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid

2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid (PubChem CID 136547999) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid
PubChem CID136547999
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid
SMILESCN(CCNC(=O)N1CCC(c2ccccc2C(=O)O)CC1)C1CCCC1
InChIInChI=1S/C21H31N3O3/c1-23(17-6-2-3-7-17)15-12-22-21(27)24-13-10-16(11-14-24)18-8-4-5-9-19(18)20(25)26/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyGFLJGTCVIAPQCJ-UHFFFAOYSA-N
XLogP3.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid (CID 136547999) is 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid is CN(CCNC(=O)N1CCC(c2ccccc2C(=O)O)CC1)C1CCCC1.
What is the InChIKey of 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid?
The InChIKey is GFLJGTCVIAPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(17-6-2-3-7-17)15-12-22-21(27)24-13-10-16(11-14-24)18-8-4-5-9-19(18)20(25)26/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid?
2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclopentyl(methyl)amino]ethylcarbamoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 136547999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).