1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one

C44H55ClN2O — CID 160861580

IUPAC1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
SMILESClc1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1.O=C(CCCCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN.C22H27NO/c23-22-12-10-19(11-13-22)7-3-2-6-16-24-17-14-21(15-18-24)20-8-4-1-5-9-20;24-22(21-11-5-2-6-12-21)13-7-8-16-23-17-14-20(15-18-23)19-9-3-1-4-10-19/h1,4-5,8-13,21H,2-3,6-7,14-18H2;1-6,9-12,20H,7-8,13-18H2
InChIKeySKOFUOSLXFLITM-UHFFFAOYSA-N
MW663.39 g/mol
LogP10.85
Rot. Bonds14

About 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one

1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one (PubChem CID 160861580) has the molecular formula C44H55ClN2O and a molecular weight of 663.39 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
PubChem CID160861580
Molecular FormulaC44H55ClN2O
Molecular Weight663.39 g/mol
Exact Mass662.40
IUPAC Name1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
SMILESClc1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1.O=C(CCCCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN.C22H27NO/c23-22-12-10-19(11-13-22)7-3-2-6-16-24-17-14-21(15-18-24)20-8-4-1-5-9-20;24-22(21-11-5-2-6-12-21)13-7-8-16-23-17-14-20(15-18-23)19-9-3-1-4-10-19/h1,4-5,8-13,21H,2-3,6-7,14-18H2;1-6,9-12,20H,7-8,13-18H2
InChIKeySKOFUOSLXFLITM-UHFFFAOYSA-N
XLogP10.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.39
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]acetamide
CID 16756402
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]benzamide
CID 21413251
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one (CID 160861580) is 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one is Clc1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1.O=C(CCCCN1CCC(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
The InChIKey is SKOFUOSLXFLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN.C22H27NO/c23-22-12-10-19(11-13-22)7-3-2-6-16-24-17-14-21(15-18-24)20-8-4-1-5-9-20;24-22(21-11-5-2-6-12-21)13-7-8-16-23-17-14-20(15-18-23)19-9-3-1-4-10-19/h1,4-5,8-13,21H,2-3,6-7,14-18H2;1-6,9-12,20H,7-8,13-18H2.
What are the key properties of 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one?
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one has a molecular weight of 663.39 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 160861580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).