[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium

C20H21ClNO+ — CID 7042649

IUPAC[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
SMILESC[NH2+][C@]1(c2ccccc2Cl)CCCC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H20ClNO/c1-22-20(17-11-5-6-12-18(17)21)13-7-10-16(19(20)23)14-15-8-3-2-4-9-15/h2-6,8-9,11-12,14,22H,7,10,13H2,1H3/p+1/t20-/m0/s1
InChIKeyNMIRKZWCHKQRAV-FQEVSTJZSA-O
MW326.85 g/mol
LogP3.57
Rot. Bonds3

About [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium

[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium (PubChem CID 7042649) has the molecular formula C20H21ClNO+ and a molecular weight of 326.85 g/mol. Its IUPAC name is [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
PubChem CID7042649
Molecular FormulaC20H21ClNO+
Molecular Weight326.85 g/mol
Exact Mass326.13
IUPAC Name[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
SMILESC[NH2+][C@]1(c2ccccc2Cl)CCCC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H20ClNO/c1-22-20(17-11-5-6-12-18(17)21)13-7-10-16(19(20)23)14-15-8-3-2-4-9-15/h2-6,8-9,11-12,14,22H,7,10,13H2,1H3/p+1/t20-/m0/s1
InChIKeyNMIRKZWCHKQRAV-FQEVSTJZSA-O
XLogP3.57
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
CID 2345209
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 7041018
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(5Z)-1-benzyl-5-benzylidene-2-phenyl-1-azaspiro[2.5]octan-4-one
CID 6477015
[(E)-[(2E)-2-[(2E)-2-benzylidenecyclopentylidene]cyclopentylidene]methyl]benzene
CID 102353604
2-amino-2-(2-chlorophenyl)cyclohexan-1-one;hydrochloride
CID 25195026
(6Z)-6-benzylidene-2-methyl-2-[(E)-3-oxo-5-phenylpent-4-enyl]cyclohexan-1-one
CID 6385330
(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
CID 139226581
(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
CID 10637822

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium?
The IUPAC name of [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium (CID 7042649) is [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium.
What is the SMILES notation for [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium?
The canonical SMILES for [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium is C[NH2+][C@]1(c2ccccc2Cl)CCCC(=Cc2ccccc2)C1=O.
What is the InChIKey of [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium?
The InChIKey is NMIRKZWCHKQRAV-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H20ClNO/c1-22-20(17-11-5-6-12-18(17)21)13-7-10-16(19(20)23)14-15-8-3-2-4-9-15/h2-6,8-9,11-12,14,22H,7,10,13H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium?
[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium has a molecular weight of 326.85 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium is sourced from PubChem (CID 7042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).