1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

C28H32N2O3 — CID 5038797

IUPAC1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C28H32N2O3/c1-29(2)25-12-8-22(9-13-25)27(30-18-16-24(17-19-30)28(31)32)23-10-14-26(15-11-23)33-20-21-6-4-3-5-7-21/h3-15,24,27H,16-20H2,1-2H3,(H,31,32)
InChIKeyVKNDXMYIMISBFC-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.22
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5038797) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5038797
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C28H32N2O3/c1-29(2)25-12-8-22(9-13-25)27(30-18-16-24(17-19-30)28(31)32)23-10-14-26(15-11-23)33-20-21-6-4-3-5-7-21/h3-15,24,27H,16-20H2,1-2H3,(H,31,32)
InChIKeyVKNDXMYIMISBFC-UHFFFAOYSA-N
XLogP5.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[1-(4-phenylmethoxyphenyl)pentyl]piperidine-4-carboxylic acid
CID 5013818
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[1-(3-phenylmethoxyphenyl)propyl]piperidine-4-carboxylic acid
CID 4664073
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5038797) is 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is CN(C)c1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is VKNDXMYIMISBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-29(2)25-12-8-22(9-13-25)27(30-18-16-24(17-19-30)28(31)32)23-10-14-26(15-11-23)33-20-21-6-4-3-5-7-21/h3-15,24,27H,16-20H2,1-2H3,(H,31,32).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).