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

C21H25ClN2O2 — CID 5018575

IUPAC1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(2)16-12-10-15(11-13-16)20(17-7-3-4-8-18(17)22)24-14-6-5-9-19(24)21(25)26/h3-4,7-8,10-13,19-20H,5-6,9,14H2,1-2H3,(H,25,26)
InChIKeyHTTDTDUHLXMEND-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.43
Rot. Bonds5

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

1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 5018575) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID5018575
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(2)16-12-10-15(11-13-16)20(17-7-3-4-8-18(17)22)24-14-6-5-9-19(24)21(25)26/h3-4,7-8,10-13,19-20H,5-6,9,14H2,1-2H3,(H,25,26)
InChIKeyHTTDTDUHLXMEND-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 4241257
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5091825
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (CID 5018575) is 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid is CN(C)c1ccc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is HTTDTDUHLXMEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(2)16-12-10-15(11-13-16)20(17-7-3-4-8-18(17)22)24-14-6-5-9-19(24)21(25)26/h3-4,7-8,10-13,19-20H,5-6,9,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 372.90 g/mol, XLogP of 4.43, 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-2-carboxylic acid is sourced from PubChem (CID 5018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).