1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid

C21H26N2O2 — CID 5222322

IUPAC1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(c2ncccc2C)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H26N2O2/c1-14-11-15(2)13-17(12-14)20(19-16(3)7-6-9-22-19)23-10-5-4-8-18(23)21(24)25/h6-7,9,11-13,18,20H,4-5,8,10H2,1-3H3,(H,24,25)
InChIKeyKNOJNGANRCOWRL-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.04
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid

1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5222322) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
PubChem CID5222322
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(c2ncccc2C)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H26N2O2/c1-14-11-15(2)13-17(12-14)20(19-16(3)7-6-9-22-19)23-10-5-4-8-18(23)21(24)25/h6-7,9,11-13,18,20H,4-5,8,10H2,1-3H3,(H,24,25)
InChIKeyKNOJNGANRCOWRL-UHFFFAOYSA-N
XLogP4.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4543661
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3568468
1-[(3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3595943
1-[(2-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 5125172
1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4274900
1-[(3-methyl-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 4599942
1-[1-(3-methyl-2-pyridinyl)propyl]piperidine-2-carboxylic acid
CID 3565733
1-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3942508
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[1-(3-methyl-2-pyridinyl)pentyl]pyrrolidine-2-carboxylic acid
CID 3595945
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid (CID 5222322) is 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid is Cc1cc(C)cc(C(c2ncccc2C)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KNOJNGANRCOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-11-15(2)13-17(12-14)20(19-16(3)7-6-9-22-19)23-10-5-4-8-18(23)21(24)25/h6-7,9,11-13,18,20H,4-5,8,10H2,1-3H3,(H,24,25).
What are the key properties of 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid?
1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5222322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).