1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

C27H29NO3 — CID 4034310

IUPAC1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccccc2OCc2ccccc2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H29NO3/c1-20-11-13-22(14-12-20)26(28-17-15-23(16-18-28)27(29)30)24-9-5-6-10-25(24)31-19-21-7-3-2-4-8-21/h2-14,23,26H,15-19H2,1H3,(H,29,30)
InChIKeyTTZXRPFFHFUMKZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.46
Rot. Bonds7

About 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4034310) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4034310
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccccc2OCc2ccccc2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H29NO3/c1-20-11-13-22(14-12-20)26(28-17-15-23(16-18-28)27(29)30)24-9-5-6-10-25(24)31-19-21-7-3-2-4-8-21/h2-14,23,26H,15-19H2,1H3,(H,29,30)
InChIKeyTTZXRPFFHFUMKZ-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
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-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4034310) is 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccccc2OCc2ccccc2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is TTZXRPFFHFUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-20-11-13-22(14-12-20)26(28-17-15-23(16-18-28)27(29)30)24-9-5-6-10-25(24)31-19-21-7-3-2-4-8-21/h2-14,23,26H,15-19H2,1H3,(H,29,30).
What are the key properties of 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4034310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).