(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one

C20H19NO3 — CID 6935787

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
SMILESO=C1C/C(=N\Cc2ccc3c(c2)OCO3)C[C@H](c2ccccc2)C1
InChIInChI=1S/C20H19NO3/c22-18-10-16(15-4-2-1-3-5-15)9-17(11-18)21-12-14-6-7-19-20(8-14)24-13-23-19/h1-8,16H,9-13H2/b21-17-/t16-/m0/s1
InChIKeyRNPSPYQHSFFCSO-SEPJKUCUSA-N
MW321.38 g/mol
LogP3.89
Rot. Bonds3

About (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one

(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one (PubChem CID 6935787) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
PubChem CID6935787
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
SMILESO=C1C/C(=N\Cc2ccc3c(c2)OCO3)C[C@H](c2ccccc2)C1
InChIInChI=1S/C20H19NO3/c22-18-10-16(15-4-2-1-3-5-15)9-17(11-18)21-12-14-6-7-19-20(8-14)24-13-23-19/h1-8,16H,9-13H2/b21-17-/t16-/m0/s1
InChIKeyRNPSPYQHSFFCSO-SEPJKUCUSA-N
XLogP3.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
CID 7430163
(5S)-3-[2-(dimethylamino)ethylimino]-5-phenylcyclohexan-1-one
CID 7305505
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
CID 7309637
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
3-phenyl-5-(2-piperidin-1-ylethylimino)cyclohexan-1-one
CID 123944049
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperidine-2,6-dione
CID 45032013
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one (CID 6935787) is (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one is O=C1C/C(=N\Cc2ccc3c(c2)OCO3)C[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one?
The InChIKey is RNPSPYQHSFFCSO-SEPJKUCUSA-N. The full InChI is InChI=1S/C20H19NO3/c22-18-10-16(15-4-2-1-3-5-15)9-17(11-18)21-12-14-6-7-19-20(8-14)24-13-23-19/h1-8,16H,9-13H2/b21-17-/t16-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one?
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one is sourced from PubChem (CID 6935787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).