1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid

C26H29NO4 — CID 3359268

IUPAC1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCC(C(=O)O)CC2)ccc1OC
InChIInChI=1S/C26H29NO4/c1-3-31-24-17-20(11-12-23(24)30-2)25(27-15-13-19(14-16-27)26(28)29)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,28,29)
InChIKeyKUKXATCMVKTUAW-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.13
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid

1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3359268) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3359268
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCC(C(=O)O)CC2)ccc1OC
InChIInChI=1S/C26H29NO4/c1-3-31-24-17-20(11-12-23(24)30-2)25(27-15-13-19(14-16-27)26(28)29)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,28,29)
InChIKeyKUKXATCMVKTUAW-UHFFFAOYSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid (CID 3359268) is 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid is CCOc1cc(C(c2cccc3ccccc23)N2CCC(C(=O)O)CC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is KUKXATCMVKTUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-31-24-17-20(11-12-23(24)30-2)25(27-15-13-19(14-16-27)26(28)29)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,28,29).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3359268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).