1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one

C29H38Cl2N2O2 — CID 44528704

IUPAC1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H38Cl2N2O2/c1-2-3-5-10-28(34)33-19-20-35-29(22-33,25-11-12-26(30)27(31)21-25)15-18-32-16-13-24(14-17-32)23-8-6-4-7-9-23/h4,6-9,11-12,21,24H,2-3,5,10,13-20,22H2,1H3
InChIKeyVIJJLJBURAKXBH-UHFFFAOYSA-N
MW517.54 g/mol
LogP6.90
Rot. Bonds9

About 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one

1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one (PubChem CID 44528704) has the molecular formula C29H38Cl2N2O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one
PubChem CID44528704
Molecular FormulaC29H38Cl2N2O2
Molecular Weight517.54 g/mol
Exact Mass516.23
IUPAC Name1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H38Cl2N2O2/c1-2-3-5-10-28(34)33-19-20-35-29(22-33,25-11-12-26(30)27(31)21-25)15-18-32-16-13-24(14-17-32)23-8-6-4-7-9-23/h4,6-9,11-12,21,24H,2-3,5,10,13-20,22H2,1H3
InChIKeyVIJJLJBURAKXBH-UHFFFAOYSA-N
XLogP6.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.90
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

Ssr 240600
CID 23649599
2-[1-[2-[4-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
CID 9917944
N-[1-[2-[4-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 44528699
1-[2-[2-(4-Acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one
CID 44528700
1-[1-[2-[4-(Cyclopentanecarbonyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone
CID 44528701
1-[1-[2-[4-(Cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone
CID 44528702
Cyclopentyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]methanone
CID 44528703
Cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]methanone
CID 44528705
[2-(3,4-Dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]-(4-fluorophenyl)methanone
CID 44528710
1-[1-[2-[4-(3-Chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone
CID 44528723
(E)-1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 44528726
(4-Chlorophenyl)-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]methanone
CID 44528727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one (CID 44528704) is 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one is CCCCCC(=O)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one?
The InChIKey is VIJJLJBURAKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O2/c1-2-3-5-10-28(34)33-19-20-35-29(22-33,25-11-12-26(30)27(31)21-25)15-18-32-16-13-24(14-17-32)23-8-6-4-7-9-23/h4,6-9,11-12,21,24H,2-3,5,10,13-20,22H2,1H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one?
1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one has a molecular weight of 517.54 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholin-4-yl]hexan-1-one is sourced from PubChem (CID 44528704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).