1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

C23H29NO5 — CID 3600739

IUPAC1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO5/c1-4-29-18-10-8-16(9-11-18)21(24-14-12-17(13-15-24)23(25)26)19-6-5-7-20(27-2)22(19)28-3/h5-11,17,21H,4,12-15H2,1-3H3,(H,25,26)
InChIKeyNSVPQHCGUCQWEA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.99
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3600739) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3600739
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO5/c1-4-29-18-10-8-16(9-11-18)21(24-14-12-17(13-15-24)23(25)26)19-6-5-7-20(27-2)22(19)28-3/h5-11,17,21H,4,12-15H2,1-3H3,(H,25,26)
InChIKeyNSVPQHCGUCQWEA-UHFFFAOYSA-N
XLogP3.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3512892
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3878307
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3600739) is 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NSVPQHCGUCQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-29-18-10-8-16(9-11-18)21(24-14-12-17(13-15-24)23(25)26)19-6-5-7-20(27-2)22(19)28-3/h5-11,17,21H,4,12-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3600739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).