1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

C26H29Cl2NO3 — CID 66853150

IUPAC1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc3cc(OCCCc4ccc(Cl)cc4)ccc3c2)CC1
InChIInChI=1S/C26H28ClNO3.ClH/c27-24-8-4-19(5-9-24)2-1-15-31-25-10-7-22-16-20(3-6-23(22)17-25)18-28-13-11-21(12-14-28)26(29)30;/h3-10,16-17,21H,1-2,11-15,18H2,(H,29,30);1H
InChIKeyJTPBUIODLIRXBF-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.22
Rot. Bonds8

About 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 66853150) has the molecular formula C26H29Cl2NO3 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID66853150
Molecular FormulaC26H29Cl2NO3
Molecular Weight474.43 g/mol
Exact Mass473.15
IUPAC Name1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc3cc(OCCCc4ccc(Cl)cc4)ccc3c2)CC1
InChIInChI=1S/C26H28ClNO3.ClH/c27-24-8-4-19(5-9-24)2-1-15-31-25-10-7-22-16-20(3-6-23(22)17-25)18-28-13-11-21(12-14-28)26(29)30;/h3-10,16-17,21H,1-2,11-15,18H2,(H,29,30);1H
InChIKeyJTPBUIODLIRXBF-UHFFFAOYSA-N
XLogP6.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852517
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66852900
N-methyl-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-3-amine
CID 66689031
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (CID 66853150) is 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccc3cc(OCCCc4ccc(Cl)cc4)ccc3c2)CC1.
What is the InChIKey of 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is JTPBUIODLIRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3.ClH/c27-24-8-4-19(5-9-24)2-1-15-31-25-10-7-22-16-20(3-6-23(22)17-25)18-28-13-11-21(12-14-28)26(29)30;/h3-10,16-17,21H,1-2,11-15,18H2,(H,29,30);1H.
What are the key properties of 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 474.43 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66853150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).