(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride

C16H25Cl2N3O2 — CID 172613932

IUPAC(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride
SMILESCN(C)C/C=C/C(=O)N(CCO)c1cccc2c1CNC2.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/c1-18(2)8-4-7-16(21)19(9-10-20)15-6-3-5-13-11-17-12-14(13)15;;/h3-7,17,20H,8-12H2,1-2H3;2*1H/b7-4+;;
InChIKeyILIYOPGGDFUFEY-RDRKJGRWSA-N
MW362.30 g/mol
LogP1.58
Rot. Bonds6

About (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride

(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride (PubChem CID 172613932) has the molecular formula C16H25Cl2N3O2 and a molecular weight of 362.30 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride
PubChem CID172613932
Molecular FormulaC16H25Cl2N3O2
Molecular Weight362.30 g/mol
Exact Mass361.13
IUPAC Name(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride
SMILESCN(C)C/C=C/C(=O)N(CCO)c1cccc2c1CNC2.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/c1-18(2)8-4-7-16(21)19(9-10-20)15-6-3-5-13-11-17-12-14(13)15;;/h3-7,17,20H,8-12H2,1-2H3;2*1H/b7-4+;;
InChIKeyILIYOPGGDFUFEY-RDRKJGRWSA-N
XLogP1.58
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride (CID 172613932) is (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride is CN(C)C/C=C/C(=O)N(CCO)c1cccc2c1CNC2.Cl.Cl.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride?
The InChIKey is ILIYOPGGDFUFEY-RDRKJGRWSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/c1-18(2)8-4-7-16(21)19(9-10-20)15-6-3-5-13-11-17-12-14(13)15;;/h3-7,17,20H,8-12H2,1-2H3;2*1H/b7-4+;;.
What are the key properties of (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride?
(E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-isoindol-4-yl)-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide;dihydrochloride is sourced from PubChem (CID 172613932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).