1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

C28H34ClNO3 — CID 66852965

IUPAC1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc3cc(OCCCCCc4ccccc4)ccc3c2)CC1
InChIInChI=1S/C28H33NO3.ClH/c30-28(31)24-14-16-29(17-15-24)21-23-10-11-26-20-27(13-12-25(26)19-23)32-18-6-2-5-9-22-7-3-1-4-8-22;/h1,3-4,7-8,10-13,19-20,24H,2,5-6,9,14-18,21H2,(H,30,31);1H
InChIKeyBLNXSKJZOYCBAF-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.35
Rot. Bonds10

About 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 66852965) has the molecular formula C28H34ClNO3 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID66852965
Molecular FormulaC28H34ClNO3
Molecular Weight468.04 g/mol
Exact Mass467.22
IUPAC Name1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccc3cc(OCCCCCc4ccccc4)ccc3c2)CC1
InChIInChI=1S/C28H33NO3.ClH/c30-28(31)24-14-16-29(17-15-24)21-23-10-11-26-20-27(13-12-25(26)19-23)32-18-6-2-5-9-22-7-3-1-4-8-22;/h1,3-4,7-8,10-13,19-20,24H,2,5-6,9,14-18,21H2,(H,30,31);1H
InChIKeyBLNXSKJZOYCBAF-UHFFFAOYSA-N
XLogP6.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.35
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-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66853150
N-methyl-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-3-amine
CID 66689031
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane
CID 66689962
[(2R)-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 66689325
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-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[2-[[6-(3-phenylpropoxy)-3-pyridinyl]oxy]ethyl]piperidine-4-carboxylic acid
CID 58723260
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (CID 66852965) is 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccc3cc(OCCCCCc4ccccc4)ccc3c2)CC1.
What is the InChIKey of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is BLNXSKJZOYCBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3.ClH/c30-28(31)24-14-16-29(17-15-24)21-23-10-11-26-20-27(13-12-25(26)19-23)32-18-6-2-5-9-22-7-3-1-4-8-22;/h1,3-4,7-8,10-13,19-20,24H,2,5-6,9,14-18,21H2,(H,30,31);1H.
What are the key properties of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66852965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).