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

C30H38Cl2N2O3 — CID 44528700

IUPAC1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)CC(C)C)CCO2)CC1
InChIInChI=1S/C30H38Cl2N2O3/c1-22(2)19-28(36)34-17-18-37-30(21-34,25-9-10-26(31)27(32)20-25)13-16-33-14-11-29(12-15-33,23(3)35)24-7-5-4-6-8-24/h4-10,20,22H,11-19,21H2,1-3H3
InChIKeyCTULACSGASNQTB-UHFFFAOYSA-N
MW545.55 g/mol
LogP6.11
Rot. Bonds8

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

1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one (PubChem CID 44528700) has the molecular formula C30H38Cl2N2O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one
PubChem CID44528700
Molecular FormulaC30H38Cl2N2O3
Molecular Weight545.55 g/mol
Exact Mass544.23
IUPAC Name1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)CC(C)C)CCO2)CC1
InChIInChI=1S/C30H38Cl2N2O3/c1-22(2)19-28(36)34-17-18-37-30(21-34,25-9-10-26(31)27(32)20-25)13-16-33-14-11-29(12-15-33,23(3)35)24-7-5-4-6-8-24/h4-10,20,22H,11-19,21H2,1-3H3
InChIKeyCTULACSGASNQTB-UHFFFAOYSA-N
XLogP6.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-Benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11103819
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
Benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 52948909

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one (CID 44528700) is 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one is CC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)CC(C)C)CCO2)CC1.
What is the InChIKey of 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one?
The InChIKey is CTULACSGASNQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N2O3/c1-22(2)19-28(36)34-17-18-37-30(21-34,25-9-10-26(31)27(32)20-25)13-16-33-14-11-29(12-15-33,23(3)35)24-7-5-4-6-8-24/h4-10,20,22H,11-19,21H2,1-3H3.
What are the key properties of 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one?
1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one has a molecular weight of 545.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 44528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).