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

C32H33NO4 — CID 3643128

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2ccc3ccccc3c2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C32H33NO4/c1-2-36-30-21-28(14-15-29(30)37-22-23-8-4-3-5-9-23)31(33-18-16-25(17-19-33)32(34)35)27-13-12-24-10-6-7-11-26(24)20-27/h3-15,20-21,25,31H,2,16-19,22H2,1H3,(H,34,35)
InChIKeyWNJZMUKWQAKFSN-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.70
Rot. Bonds9

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

1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3643128) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3643128
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2ccc3ccccc3c2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C32H33NO4/c1-2-36-30-21-28(14-15-29(30)37-22-23-8-4-3-5-9-23)31(33-18-16-25(17-19-33)32(34)35)27-13-12-24-10-6-7-11-26(24)20-27/h3-15,20-21,25,31H,2,16-19,22H2,1H3,(H,34,35)
InChIKeyWNJZMUKWQAKFSN-UHFFFAOYSA-N
XLogP6.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[naphthalen-2-yl-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3964212
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 5244582
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid (CID 3643128) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid is CCOc1cc(C(c2ccc3ccccc3c2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is WNJZMUKWQAKFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-2-36-30-21-28(14-15-29(30)37-22-23-8-4-3-5-9-23)31(33-18-16-25(17-19-33)32(34)35)27-13-12-24-10-6-7-11-26(24)20-27/h3-15,20-21,25,31H,2,16-19,22H2,1H3,(H,34,35).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3643128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).