1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine

C32H43Cl2NO — CID 159466565

IUPAC1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine
SMILESC=C(C(C)C)C(CN1CC1C)c1ccc(Cl)cc1.CC(C)C(=O)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H22ClN.C16H21ClO/c1-11(2)13(4)16(10-18-9-12(18)3)14-5-7-15(17)8-6-14;1-12(2)15(18)16(10-4-3-5-11-16)13-6-8-14(17)9-7-13/h5-8,11-12,16H,4,9-10H2,1-3H3;6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLVGKJPCOQYWVAJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP9.11
Rot. Bonds8

About 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine

1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine (PubChem CID 159466565) has the molecular formula C32H43Cl2NO and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine
PubChem CID159466565
Molecular FormulaC32H43Cl2NO
Molecular Weight528.61 g/mol
Exact Mass527.27
IUPAC Name1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine
SMILESC=C(C(C)C)C(CN1CC1C)c1ccc(Cl)cc1.CC(C)C(=O)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H22ClN.C16H21ClO/c1-11(2)13(4)16(10-18-9-12(18)3)14-5-7-15(17)8-6-14;1-12(2)15(18)16(10-4-3-5-11-16)13-6-8-14(17)9-7-13/h5-8,11-12,16H,4,9-10H2,1-3H3;6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLVGKJPCOQYWVAJ-UHFFFAOYSA-N
XLogP9.11
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine (CID 159466565) is 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine is C=C(C(C)C)C(CN1CC1C)c1ccc(Cl)cc1.CC(C)C(=O)C1(c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine?
The InChIKey is LVGKJPCOQYWVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN.C16H21ClO/c1-11(2)13(4)16(10-18-9-12(18)3)14-5-7-15(17)8-6-14;1-12(2)15(18)16(10-4-3-5-11-16)13-6-8-14(17)9-7-13/h5-8,11-12,16H,4,9-10H2,1-3H3;6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine?
1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine has a molecular weight of 528.61 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-2-methylaziridine is sourced from PubChem (CID 159466565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).