2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid

C17H26N2O2 — CID 63068622

IUPAC2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)Cc2cccnc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-5-13-7-8-15(17(20)21)16(10-13)19(2)12-14-6-4-9-18-11-14/h4,6,9,11,13,15-16H,3,5,7-8,10,12H2,1-2H3,(H,20,21)
InChIKeyQIBRQMBIKLLFPU-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.18
Rot. Bonds6

About 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid

2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63068622) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid
PubChem CID63068622
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)Cc2cccnc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-5-13-7-8-15(17(20)21)16(10-13)19(2)12-14-6-4-9-18-11-14/h4,6,9,11,13,15-16H,3,5,7-8,10,12H2,1-2H3,(H,20,21)
InChIKeyQIBRQMBIKLLFPU-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid
CID 79311839
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid
CID 80996165
4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
CID 134073770
cis-(1R,3S)-3-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 166254821
N,4-dimethyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine;ethane;methane
CID 161242864
4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-3-ol
CID 63701594
2-[cyclopropylmethyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068292
5-propyl-N,N-bis(pyridin-3-ylmethyl)pyrazolidine-3-carboxamide
CID 75257558
1-(aminomethyl)-N-methyl-4-propyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 60916311
2-[cycloheptyl(methyl)amino]-4-propylcyclohexane-1-carboxylic acid
CID 63069511
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid (CID 63068622) is 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(N(C)Cc2cccnc2)C1.
What is the InChIKey of 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is QIBRQMBIKLLFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-5-13-7-8-15(17(20)21)16(10-13)19(2)12-14-6-4-9-18-11-14/h4,6,9,11,13,15-16H,3,5,7-8,10,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).