1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

C23H29NO3 — CID 3878307

IUPAC1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO3/c1-4-27-21-7-5-18(6-8-21)22(20-14-16(2)13-17(3)15-20)24-11-9-19(10-12-24)23(25)26/h5-8,13-15,19,22H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyGIKMMWMIMBDNHL-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.59
Rot. Bonds6

About 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3878307) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3878307
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO3/c1-4-27-21-7-5-18(6-8-21)22(20-14-16(2)13-17(3)15-20)24-11-9-19(10-12-24)23(25)26/h5-8,13-15,19,22H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyGIKMMWMIMBDNHL-UHFFFAOYSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3878307) is 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2cc(C)cc(C)c2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GIKMMWMIMBDNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-27-21-7-5-18(6-8-21)22(20-14-16(2)13-17(3)15-20)24-11-9-19(10-12-24)23(25)26/h5-8,13-15,19,22H,4,9-12H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3878307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).