1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one

C28H37ClN2O2 — CID 69464735

IUPAC1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one
SMILESCN(C)CCCOc1ccc(-c2ccc(CC3CCCC(N4CCCC4=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C28H37ClN2O2/c1-30(2)15-5-17-33-26-13-11-22(12-14-26)23-9-10-24(27(29)20-23)18-21-6-3-7-25(19-21)31-16-4-8-28(31)32/h9-14,20-21,25H,3-8,15-19H2,1-2H3
InChIKeyMMJWMQSBQRANOB-UHFFFAOYSA-N
MW469.07 g/mol
LogP6.06
Rot. Bonds9

About 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one

1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one (PubChem CID 69464735) has the molecular formula C28H37ClN2O2 and a molecular weight of 469.07 g/mol. Its IUPAC name is 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one
PubChem CID69464735
Molecular FormulaC28H37ClN2O2
Molecular Weight469.07 g/mol
Exact Mass468.25
IUPAC Name1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one
SMILESCN(C)CCCOc1ccc(-c2ccc(CC3CCCC(N4CCCC4=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C28H37ClN2O2/c1-30(2)15-5-17-33-26-13-11-22(12-14-26)23-9-10-24(27(29)20-23)18-21-6-3-7-25(19-21)31-16-4-8-28(31)32/h9-14,20-21,25H,3-8,15-19H2,1-2H3
InChIKeyMMJWMQSBQRANOB-UHFFFAOYSA-N
XLogP6.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.07
LogP ≤ 56.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one (CID 69464735) is 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one is CN(C)CCCOc1ccc(-c2ccc(CC3CCCC(N4CCCC4=O)C3)c(Cl)c2)cc1.
What is the InChIKey of 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one?
The InChIKey is MMJWMQSBQRANOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O2/c1-30(2)15-5-17-33-26-13-11-22(12-14-26)23-9-10-24(27(29)20-23)18-21-6-3-7-25(19-21)31-16-4-8-28(31)32/h9-14,20-21,25H,3-8,15-19H2,1-2H3.
What are the key properties of 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one?
1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one has a molecular weight of 469.07 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-4-[4-[3-(dimethylamino)propoxy]phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 69464735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).