(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide

C18H25NO2 — CID 97456167

IUPAC(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21)C1CC1
InChIInChI=1S/C18H25NO2/c1-11(13-5-6-13)7-17(20)19-15-9-18(3,4)10-16-14(15)8-12(2)21-16/h7-8,13,15H,5-6,9-10H2,1-4H3,(H,19,20)/b11-7+/t15-/m1/s1
InChIKeyNAOKUOVTXSRVLZ-XKOZXHHJSA-N
MW287.40 g/mol
LogP4.07
Rot. Bonds3

About (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide

(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide (PubChem CID 97456167) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide
PubChem CID97456167
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21)C1CC1
InChIInChI=1S/C18H25NO2/c1-11(13-5-6-13)7-17(20)19-15-9-18(3,4)10-16-14(15)8-12(2)21-16/h7-8,13,15H,5-6,9-10H2,1-4H3,(H,19,20)/b11-7+/t15-/m1/s1
InChIKeyNAOKUOVTXSRVLZ-XKOZXHHJSA-N
XLogP4.07
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
1-amino-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)cyclobutane-1-carboxamide
CID 81179233
(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
CID 94118955
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 94004654
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
CID 104569405
(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98751125
(2R)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-2-carboxamide
CID 104913159
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide
CID 55814660

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide?
The IUPAC name of (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide (CID 97456167) is (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide.
What is the SMILES notation for (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide?
The canonical SMILES for (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide is C/C(=C\C(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21)C1CC1.
What is the InChIKey of (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide?
The InChIKey is NAOKUOVTXSRVLZ-XKOZXHHJSA-N. The full InChI is InChI=1S/C18H25NO2/c1-11(13-5-6-13)7-17(20)19-15-9-18(3,4)10-16-14(15)8-12(2)21-16/h7-8,13,15H,5-6,9-10H2,1-4H3,(H,19,20)/b11-7+/t15-/m1/s1.
What are the key properties of (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide?
(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide has a molecular weight of 287.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide is sourced from PubChem (CID 97456167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).