(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C16H19NO2 — CID 800726

IUPAC(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(NC3CC3)C2)cc1
InChIInChI=1S/C16H19NO2/c1-19-16-6-2-11(3-7-16)12-8-14(10-15(18)9-12)17-13-4-5-13/h2-3,6-7,10,12-13,17H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyVWPUMBMNEUEYCH-LBPRGKRZSA-N
MW257.33 g/mol
LogP2.78
Rot. Bonds4

About (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 800726) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID800726
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(NC3CC3)C2)cc1
InChIInChI=1S/C16H19NO2/c1-19-16-6-2-11(3-7-16)12-8-14(10-15(18)9-12)17-13-4-5-13/h2-3,6-7,10,12-13,17H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyVWPUMBMNEUEYCH-LBPRGKRZSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 3134430
(5R)-5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 1128178
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
(5R)-5-(4-methoxyphenyl)-3-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 42628142
(5R)-5-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]cyclohex-2-en-1-one
CID 1263247
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
(5S)-3-(2,2-dimethylhydrazinyl)-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 718834
(5R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 42628199
(5R)-5-(furan-2-yl)-3-(4-methoxyanilino)cyclohex-2-en-1-one
CID 797847

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 800726) is (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C=C(NC3CC3)C2)cc1.
What is the InChIKey of (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is VWPUMBMNEUEYCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16-6-2-11(3-7-16)12-8-14(10-15(18)9-12)17-13-4-5-13/h2-3,6-7,10,12-13,17H,4-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 800726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).