1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

C26H29NO4 — CID 3658747

IUPAC1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C26H29NO4/c1-3-31-24-17-19(14-15-23(24)30-2)25(27-16-7-6-13-22(27)26(28)29)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,14-15,17,22,25H,3,6-7,13,16H2,1-2H3,(H,28,29)
InChIKeyGNSBWACUWZQVCK-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.28
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3658747) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3658747
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C26H29NO4/c1-3-31-24-17-19(14-15-23(24)30-2)25(27-16-7-6-13-22(27)26(28)29)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,14-15,17,22,25H,3,6-7,13,16H2,1-2H3,(H,28,29)
InChIKeyGNSBWACUWZQVCK-UHFFFAOYSA-N
XLogP5.28
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 ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (CID 3658747) is 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is CCOc1cc(C(c2cccc3ccccc23)N2CCCCC2C(=O)O)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is GNSBWACUWZQVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-31-24-17-19(14-15-23(24)30-2)25(27-16-7-6-13-22(27)26(28)29)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,14-15,17,22,25H,3,6-7,13,16H2,1-2H3,(H,28,29).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.28, 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-2-carboxylic acid is sourced from PubChem (CID 3658747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).