1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one

C21H32ClNO — CID 19823702

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one
SMILESCCCCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO/c1-4-5-6-7-8-10-19(24)20(23(2)3)21(15-9-16-21)17-11-13-18(22)14-12-17/h11-14,20H,4-10,15-16H2,1-3H3
InChIKeyWVKWUMGSEGAEBZ-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.62
Rot. Bonds10

About 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one

1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one (PubChem CID 19823702) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one
PubChem CID19823702
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one
SMILESCCCCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO/c1-4-5-6-7-8-10-19(24)20(23(2)3)21(15-9-16-21)17-11-13-18(22)14-12-17/h11-14,20H,4-10,15-16H2,1-3H3
InChIKeyWVKWUMGSEGAEBZ-UHFFFAOYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one (CID 19823702) is 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one is CCCCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one?
The InChIKey is WVKWUMGSEGAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-4-5-6-7-8-10-19(24)20(23(2)3)21(15-9-16-21)17-11-13-18(22)14-12-17/h11-14,20H,4-10,15-16H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one?
1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one has a molecular weight of 349.95 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)nonan-2-one is sourced from PubChem (CID 19823702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).