1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

C21H25ClN2O2 — CID 4019605

IUPAC1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccccc2Cl)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(2)17-9-7-15(8-10-17)20(18-5-3-4-6-19(18)22)24-13-11-16(12-14-24)21(25)26/h3-10,16,20H,11-14H2,1-2H3,(H,25,26)
InChIKeyFLFUSDHBXMVTIQ-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.29
Rot. Bonds5

About 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4019605) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4019605
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccccc2Cl)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(2)17-9-7-15(8-10-17)20(18-5-3-4-6-19(18)22)24-13-11-16(12-14-24)21(25)26/h3-10,16,20H,11-14H2,1-2H3,(H,25,26)
InChIKeyFLFUSDHBXMVTIQ-UHFFFAOYSA-N
XLogP4.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5038797
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (CID 4019605) is 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is CN(C)c1ccc(C(c2ccccc2Cl)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FLFUSDHBXMVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(2)17-9-7-15(8-10-17)20(18-5-3-4-6-19(18)22)24-13-11-16(12-14-24)21(25)26/h3-10,16,20H,11-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 372.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).