(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C18H23NO2 — CID 163074299

IUPAC(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCOc1ccc(CNC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H23NO2/c1-11(16-15(20)9-14-17(16)18(14,2)3)19-10-12-5-7-13(21-4)8-6-12/h5-8,14,17,19H,9-10H2,1-4H3/t14-,17+/m1/s1
InChIKeyAQWGWMZCVZFNSU-PBHICJAKSA-N
MW285.39 g/mol
LogP3.30
Rot. Bonds4

About (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 163074299) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID163074299
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCOc1ccc(CNC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H23NO2/c1-11(16-15(20)9-14-17(16)18(14,2)3)19-10-12-5-7-13(21-4)8-6-12/h5-8,14,17,19H,9-10H2,1-4H3/t14-,17+/m1/s1
InChIKeyAQWGWMZCVZFNSU-PBHICJAKSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 163092559
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50937526
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119673811
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198206
(1R)-2,2-dichloro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 7959638
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 163074299) is (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is COc1ccc(CNC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1.
What is the InChIKey of (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is AQWGWMZCVZFNSU-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11(16-15(20)9-14-17(16)18(14,2)3)19-10-12-5-7-13(21-4)8-6-12/h5-8,14,17,19H,9-10H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 285.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 163074299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).