1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

C16H21Cl2NO2 — CID 63140602

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C16H21Cl2NO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(17)9-14(12)18/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyOVJZBXCLLIKREM-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.46
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 63140602) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID63140602
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C16H21Cl2NO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(17)9-14(12)18/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21)
InChIKeyOVJZBXCLLIKREM-UHFFFAOYSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
1-[(2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140979
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 63140602) is 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is OVJZBXCLLIKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-12-4-5-13(17)9-14(12)18/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 330.25 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63140602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).