4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride

C22H27Cl2NO3 — CID 67831658

IUPAC4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCC(OC(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClNO3.ClH/c23-20-10-5-4-9-19(20)22(17-7-2-1-3-8-17)27-18-12-15-24(16-13-18)14-6-11-21(25)26;/h1-5,7-10,18,22H,6,11-16H2,(H,25,26);1H
InChIKeyRBMZTNVJPLKRKJ-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.20
Rot. Bonds8

About 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride

4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride (PubChem CID 67831658) has the molecular formula C22H27Cl2NO3 and a molecular weight of 424.37 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
PubChem CID67831658
Molecular FormulaC22H27Cl2NO3
Molecular Weight424.37 g/mol
Exact Mass423.14
IUPAC Name4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCC(OC(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClNO3.ClH/c23-20-10-5-4-9-19(20)22(17-7-2-1-3-8-17)27-18-12-15-24(16-13-18)14-6-11-21(25)26;/h1-5,7-10,18,22H,6,11-16H2,(H,25,26);1H
InChIKeyRBMZTNVJPLKRKJ-UHFFFAOYSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
CID 158854553
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride (CID 67831658) is 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCN1CCC(OC(c2ccccc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride?
The InChIKey is RBMZTNVJPLKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3.ClH/c23-20-10-5-4-9-19(20)22(17-7-2-1-3-8-17)27-18-12-15-24(16-13-18)14-6-11-21(25)26;/h1-5,7-10,18,22H,6,11-16H2,(H,25,26);1H.
What are the key properties of 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride?
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 424.37 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 67831658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).