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

C23H29NO3 — CID 3932072

IUPAC1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO3/c1-4-27-21-9-7-18(8-10-21)22(20-13-16(2)12-17(3)14-20)24-11-5-6-19(15-24)23(25)26/h7-10,12-14,19,22H,4-6,11,15H2,1-3H3,(H,25,26)
InChIKeyIXXPMBYYUSAALQ-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.59
Rot. Bonds6

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

1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3932072) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3932072
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO3/c1-4-27-21-9-7-18(8-10-21)22(20-13-16(2)12-17(3)14-20)24-11-5-6-19(15-24)23(25)26/h7-10,12-14,19,22H,4-6,11,15H2,1-3H3,(H,25,26)
InChIKeyIXXPMBYYUSAALQ-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-4-carboxylic acid
CID 3878307
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3932072) is 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IXXPMBYYUSAALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-27-21-9-7-18(8-10-21)22(20-13-16(2)12-17(3)14-20)24-11-5-6-19(15-24)23(25)26/h7-10,12-14,19,22H,4-6,11,15H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 3932072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).