(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide

C19H21NO2 — CID 1350008

IUPAC(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
SMILESC/C(NC(=O)/C=C/c1ccccc1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C19H21NO2/c1-12(17-15(21)11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/b10-9+,17-12-/t14-,18-/m1/s1
InChIKeyNCSNEZMBFGPRKD-CIHITYRGSA-N
MW295.38 g/mol
LogP3.34
Rot. Bonds3

About (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide

(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide (PubChem CID 1350008) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
PubChem CID1350008
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
SMILESC/C(NC(=O)/C=C/c1ccccc1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C19H21NO2/c1-12(17-15(21)11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/b10-9+,17-12-/t14-,18-/m1/s1
InChIKeyNCSNEZMBFGPRKD-CIHITYRGSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
CID 928887
(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 71964242
(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one
CID 171157804
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
CID 2856161
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(2Z,4E)-5-phenyl-2-(3-phenylprop-2-enoylamino)penta-2,4-dienoic acid
CID 155299093
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide (CID 1350008) is (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide is C/C(NC(=O)/C=C/c1ccccc1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide?
The InChIKey is NCSNEZMBFGPRKD-CIHITYRGSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12(17-15(21)11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/b10-9+,17-12-/t14-,18-/m1/s1.
What are the key properties of (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide?
(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide has a molecular weight of 295.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1350008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).