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

C32H33NO4 — CID 4992968

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C32H33NO4/c1-2-36-30-20-25(17-18-29(30)37-22-23-10-4-3-5-11-23)31(33-19-9-14-26(21-33)32(34)35)28-16-8-13-24-12-6-7-15-27(24)28/h3-8,10-13,15-18,20,26,31H,2,9,14,19,21-22H2,1H3,(H,34,35)
InChIKeyYRHFRHDQPFMZBM-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.70
Rot. Bonds9

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

1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4992968) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4992968
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C32H33NO4/c1-2-36-30-20-25(17-18-29(30)37-22-23-10-4-3-5-11-23)31(33-19-9-14-26(21-33)32(34)35)28-16-8-13-24-12-6-7-15-27(24)28/h3-8,10-13,15-18,20,26,31H,2,9,14,19,21-22H2,1H3,(H,34,35)
InChIKeyYRHFRHDQPFMZBM-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-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
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-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid (CID 4992968) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2cccc3ccccc23)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is YRHFRHDQPFMZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-2-36-30-20-25(17-18-29(30)37-22-23-10-4-3-5-11-23)31(33-19-9-14-26(21-33)32(34)35)28-16-8-13-24-12-6-7-15-27(24)28/h3-8,10-13,15-18,20,26,31H,2,9,14,19,21-22H2,1H3,(H,34,35).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-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-1-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4992968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).