1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one

C21H29Cl2NO — CID 19823635

IUPAC1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one
SMILESCCC(=O)C(N(C)C1CCCCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H29Cl2NO/c1-3-19(25)20(24(2)16-8-5-4-6-9-16)21(12-7-13-21)15-10-11-17(22)18(23)14-15/h10-11,14,16,20H,3-9,12-13H2,1-2H3
InChIKeyYKFBNYVDOCJDMQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP6.03
Rot. Bonds6

About 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one

1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one (PubChem CID 19823635) has the molecular formula C21H29Cl2NO and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one
PubChem CID19823635
Molecular FormulaC21H29Cl2NO
Molecular Weight382.38 g/mol
Exact Mass381.16
IUPAC Name1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one
SMILESCCC(=O)C(N(C)C1CCCCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H29Cl2NO/c1-3-19(25)20(24(2)16-8-5-4-6-9-16)21(12-7-13-21)15-10-11-17(22)18(23)14-15/h10-11,14,16,20H,3-9,12-13H2,1-2H3
InChIKeyYKFBNYVDOCJDMQ-UHFFFAOYSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11150726
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-butan-1-one
CID 11231488
1-(3,4-Dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
CID 11449834
4-(3,4-Dichlorophenyl)-4-(dimethylamino)cyclohexanone
CID 12595651
2-(3,4-Dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 12612284
4-(3,4-Dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
CID 58954858
(3S)-4-(3,4-dichlorophenyl)-3-(methylamino)butan-2-one
CID 89528147
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[1-(3,4-dichlorophenyl)cyclobutyl]methanone
CID 164633107
1-(3,4-Dichlorophenyl)-4-methyl-2-(pyrrolidin-1-yl)pentan-1-one
CID 165361656
3,4-Dichloro-N,N-cyclohexylmethylcathinone
CID 165361660
(E)-1-(3,4-Dichlorophenyl)-4-dimethylaminomethyl-1-nonen-3-one hydrochloride
CID 6434401
2,6-Bis[3,4-dichlorophenyl]-1-methyl-4-piperidone
CID 535990

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one (CID 19823635) is 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one is CCC(=O)C(N(C)C1CCCCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one?
The InChIKey is YKFBNYVDOCJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO/c1-3-19(25)20(24(2)16-8-5-4-6-9-16)21(12-7-13-21)15-10-11-17(22)18(23)14-15/h10-11,14,16,20H,3-9,12-13H2,1-2H3.
What are the key properties of 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one?
1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one has a molecular weight of 382.38 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-1-[1-(3,4-dichlorophenyl)cyclobutyl]butan-2-one is sourced from PubChem (CID 19823635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).