3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one

C23H27Cl2NO — CID 147859534

IUPAC3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one
SMILESCN1CCCC(C(=O)CC(C)(C)c2cccc(Cl)c2Cl)C1c1ccccc1
InChIInChI=1S/C23H27Cl2NO/c1-23(2,18-12-7-13-19(24)21(18)25)15-20(27)17-11-8-14-26(3)22(17)16-9-5-4-6-10-16/h4-7,9-10,12-13,17,22H,8,11,14-15H2,1-3H3
InChIKeyHWKDSLODAPGMSG-UHFFFAOYSA-N
MW404.38 g/mol
LogP6.31
Rot. Bonds5

About 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one

3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one (PubChem CID 147859534) has the molecular formula C23H27Cl2NO and a molecular weight of 404.38 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one
PubChem CID147859534
Molecular FormulaC23H27Cl2NO
Molecular Weight404.38 g/mol
Exact Mass403.15
IUPAC Name3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one
SMILESCN1CCCC(C(=O)CC(C)(C)c2cccc(Cl)c2Cl)C1c1ccccc1
InChIInChI=1S/C23H27Cl2NO/c1-23(2,18-12-7-13-19(24)21(18)25)15-20(27)17-11-8-14-26(3)22(17)16-9-5-4-6-10-16/h4-7,9-10,12-13,17,22H,8,11,14-15H2,1-3H3
InChIKeyHWKDSLODAPGMSG-UHFFFAOYSA-N
XLogP6.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one (CID 147859534) is 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one is CN1CCCC(C(=O)CC(C)(C)c2cccc(Cl)c2Cl)C1c1ccccc1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one?
The InChIKey is HWKDSLODAPGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO/c1-23(2,18-12-7-13-19(24)21(18)25)15-20(27)17-11-8-14-26(3)22(17)16-9-5-4-6-10-16/h4-7,9-10,12-13,17,22H,8,11,14-15H2,1-3H3.
What are the key properties of 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one?
3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one has a molecular weight of 404.38 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one is sourced from PubChem (CID 147859534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).