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

C23H29NO5 — CID 4028795

IUPAC1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO5/c1-4-29-19-10-7-16(8-11-19)22(24-13-5-6-18(15-24)23(25)26)17-9-12-20(27-2)21(14-17)28-3/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,26)
InChIKeyYYSUTRWYRRXZSK-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.99
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4028795) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4028795
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C23H29NO5/c1-4-29-19-10-7-16(8-11-19)22(24-13-5-6-18(15-24)23(25)26)17-9-12-20(27-2)21(14-17)28-3/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,26)
InChIKeyYYSUTRWYRRXZSK-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-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3329137
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4028795) is 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YYSUTRWYRRXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-29-19-10-7-16(8-11-19)22(24-13-5-6-18(15-24)23(25)26)17-9-12-20(27-2)21(14-17)28-3/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-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-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4028795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).