(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide

C17H24N2O2 — CID 146076730

IUPAC(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1(C)OCCc2ccccc21
InChIInChI=1S/C17H24N2O2/c1-17(13-18-16(20)9-6-11-19(2)3)15-8-5-4-7-14(15)10-12-21-17/h4-9H,10-13H2,1-3H3,(H,18,20)/b9-6+
InChIKeyUZVPPANSBUITMT-RMKNXTFCSA-N
MW288.39 g/mol
LogP1.71
Rot. Bonds5

About (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide

(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide (PubChem CID 146076730) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide
PubChem CID146076730
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1(C)OCCc2ccccc21
InChIInChI=1S/C17H24N2O2/c1-17(13-18-16(20)9-6-11-19(2)3)15-8-5-4-7-14(15)10-12-21-17/h4-9H,10-13H2,1-3H3,(H,18,20)/b9-6+
InChIKeyUZVPPANSBUITMT-RMKNXTFCSA-N
XLogP1.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide (CID 146076730) is (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide is CN(C)C/C=C/C(=O)NCC1(C)OCCc2ccccc21.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide?
The InChIKey is UZVPPANSBUITMT-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(13-18-16(20)9-6-11-19(2)3)15-8-5-4-7-14(15)10-12-21-17/h4-9H,10-13H2,1-3H3,(H,18,20)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide has a molecular weight of 288.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(1-methyl-3,4-dihydroisochromen-1-yl)methyl]but-2-enamide is sourced from PubChem (CID 146076730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).