2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride

C18H27Cl4NO2 — CID 142749248

IUPAC2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C18H25Cl2NO2.2ClH/c1-2-3-6-15(18(22)23)14-5-4-9-21(12-14)11-13-7-8-16(19)17(20)10-13;;/h7-8,10,14-15H,2-6,9,11-12H2,1H3,(H,22,23);2*1H/t14-,15?;;/m1../s1
InChIKeyGLJFNWUEOKITGJ-VGXHFGMQSA-N
MW431.23 g/mol
LogP5.94
Rot. Bonds7

About 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride

2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride (PubChem CID 142749248) has the molecular formula C18H27Cl4NO2 and a molecular weight of 431.23 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride
PubChem CID142749248
Molecular FormulaC18H27Cl4NO2
Molecular Weight431.23 g/mol
Exact Mass429.08
IUPAC Name2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C18H25Cl2NO2.2ClH/c1-2-3-6-15(18(22)23)14-5-4-9-21(12-14)11-13-7-8-16(19)17(20)10-13;;/h7-8,10,14-15H,2-6,9,11-12H2,1H3,(H,22,23);2*1H/t14-,15?;;/m1../s1
InChIKeyGLJFNWUEOKITGJ-VGXHFGMQSA-N
XLogP5.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.23
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 43924672
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 142749256
1-[(3,4-dichlorophenyl)methyl]-N-pentylpiperidine-3-carboxamide
CID 43924572
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
N-[(R)-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
CID 92551929
2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278
N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
CID 92579029
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]acetamide
CID 110215566
2-amino-2-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982741
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride
CID 142749137
1-[(3,4-dichlorophenyl)methyl]-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431874

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride (CID 142749248) is 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride is CCCCC(C(=O)O)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.Cl.Cl.
What is the InChIKey of 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride?
The InChIKey is GLJFNWUEOKITGJ-VGXHFGMQSA-N. The full InChI is InChI=1S/C18H25Cl2NO2.2ClH/c1-2-3-6-15(18(22)23)14-5-4-9-21(12-14)11-13-7-8-16(19)17(20)10-13;;/h7-8,10,14-15H,2-6,9,11-12H2,1H3,(H,22,23);2*1H/t14-,15?;;/m1../s1.
What are the key properties of 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride?
2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride has a molecular weight of 431.23 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).