1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C23H29NO5 — CID 3350055

IUPAC1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C23H29NO5/c1-15-8-7-9-16(14-15)20(24-13-6-5-10-18(24)23(25)26)17-11-12-19(27-2)22(29-4)21(17)28-3/h7-9,11-12,14,18,20H,5-6,10,13H2,1-4H3,(H,25,26)
InChIKeyGOQSBKDEGCWBCF-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.05
Rot. Bonds7

About 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3350055) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3350055
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C23H29NO5/c1-15-8-7-9-16(14-15)20(24-13-6-5-10-18(24)23(25)26)17-11-12-19(27-2)22(29-4)21(17)28-3/h7-9,11-12,14,18,20H,5-6,10,13H2,1-4H3,(H,25,26)
InChIKeyGOQSBKDEGCWBCF-UHFFFAOYSA-N
XLogP4.05
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3966294
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3350055) is 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)c(OC)c1OC.
What is the InChIKey of 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GOQSBKDEGCWBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-15-8-7-9-16(14-15)20(24-13-6-5-10-18(24)23(25)26)17-11-12-19(27-2)22(29-4)21(17)28-3/h7-9,11-12,14,18,20H,5-6,10,13H2,1-4H3,(H,25,26).
What are the key properties of 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3350055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).