1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 43529002

IUPAC1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)CC1(C(=O)O)CCCCC1)c1cccnc1
InChIInChI=1S/C16H22N2O3/c1-12(13-6-5-9-17-11-13)18-14(19)10-16(15(20)21)7-3-2-4-8-16/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJTBBJZKJIDNHEU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.68
Rot. Bonds5

About 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 43529002) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID43529002
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)CC1(C(=O)O)CCCCC1)c1cccnc1
InChIInChI=1S/C16H22N2O3/c1-12(13-6-5-9-17-11-13)18-14(19)10-16(15(20)21)7-3-2-4-8-16/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJTBBJZKJIDNHEU-UHFFFAOYSA-N
XLogP2.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]cyclohexane-1-carboxylic acid
CID 78980760
2-(1-aminocyclohexyl)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404106
2-[1-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]cyclopentyl]acetic acid
CID 81392956
2-[1-(aminomethyl)cyclohexyl]-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 104678520
2-(1-aminocyclobutyl)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81405144
1-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60934441
1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60662211
1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095230
1-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43399713
1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81409013
1-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]cyclopropane-1-carboxamide
CID 115453576
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid (CID 43529002) is 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid is CC(NC(=O)CC1(C(=O)O)CCCCC1)c1cccnc1.
What is the InChIKey of 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JTBBJZKJIDNHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(13-6-5-9-17-11-13)18-14(19)10-16(15(20)21)7-3-2-4-8-16/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43529002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).