(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one

C16H18ClNO — CID 88940850

IUPAC(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one
SMILESC=C1CCC(=O)C/C1=C/N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNO/c1-12-7-8-15(19)9-14(12)11-18(2)10-13-5-3-4-6-16(13)17/h3-6,11H,1,7-10H2,2H3/b14-11-
InChIKeyCCXMBUYVTGRELA-KAMYIIQDSA-N
MW275.78 g/mol
LogP3.96
Rot. Bonds3

About (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one

(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one (PubChem CID 88940850) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one
PubChem CID88940850
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one
SMILESC=C1CCC(=O)C/C1=C/N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H18ClNO/c1-12-7-8-15(19)9-14(12)11-18(2)10-13-5-3-4-6-16(13)17/h3-6,11H,1,7-10H2,2H3/b14-11-
InChIKeyCCXMBUYVTGRELA-KAMYIIQDSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
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1-[2-[(2-chlorophenyl)methyl-methylamino]acetyl]piperidin-4-one
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N-[(2-chlorophenyl)methyl]-N-methyl-4-pyrrolidin-1-ylpentanamide
CID 119066296
N-[(2-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 71419496
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
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CID 83701832

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one?
The IUPAC name of (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one (CID 88940850) is (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one.
What is the SMILES notation for (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one?
The canonical SMILES for (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one is C=C1CCC(=O)C/C1=C/N(C)Cc1ccccc1Cl.
What is the InChIKey of (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one?
The InChIKey is CCXMBUYVTGRELA-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-7-8-15(19)9-14(12)11-18(2)10-13-5-3-4-6-16(13)17/h3-6,11H,1,7-10H2,2H3/b14-11-.
What are the key properties of (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one?
(3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one has a molecular weight of 275.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(2-chlorophenyl)methyl-methylamino]methylidene]-4-methylidenecyclohexan-1-one is sourced from PubChem (CID 88940850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).