3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid

C16H22N2O3 — CID 63795102

IUPAC3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCN(C(=O)NCCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-12-6-9-18(10-7-12)16(21)17-8-5-13-3-2-4-14(11-13)15(19)20/h2-4,11-12H,5-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyGCNSDIXGGFRJBA-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.37
Rot. Bonds4

About 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid

3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid (PubChem CID 63795102) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
PubChem CID63795102
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCN(C(=O)NCCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-12-6-9-18(10-7-12)16(21)17-8-5-13-3-2-4-14(11-13)15(19)20/h2-4,11-12H,5-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyGCNSDIXGGFRJBA-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[(4-aminopiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63793349
N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581
3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
CID 63793523
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341
4-methyl-N-(2-thiophen-3-ylethyl)piperidine-1-carboxamide
CID 52656985
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584
(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
CID 95041605
2-[3-(4-methylpiperidine-1-carbonyl)anilino]-N-(2-phenylethyl)acetamide
CID 54843363
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid (CID 63795102) is 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid is CC1CCN(C(=O)NCCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is GCNSDIXGGFRJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-6-9-18(10-7-12)16(21)17-8-5-13-3-2-4-14(11-13)15(19)20/h2-4,11-12H,5-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid?
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63795102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).