(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide

C15H21N3O — CID 172614120

IUPAC(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C15H21N3O/c1-18(2)9-3-4-15(19)17-14-6-5-12-7-8-16-11-13(12)10-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,17,19)/b4-3+
InChIKeyDDKDUKSFTGYOMT-ONEGZZNKSA-N
MW259.35 g/mol
LogP1.39
Rot. Bonds4

About (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide

(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide (PubChem CID 172614120) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
PubChem CID172614120
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C15H21N3O/c1-18(2)9-3-4-15(19)17-14-6-5-12-7-8-16-11-13(12)10-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,17,19)/b4-3+
InChIKeyDDKDUKSFTGYOMT-ONEGZZNKSA-N
XLogP1.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
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-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide (CID 172614120) is (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc2c(c1)CNCC2.
What is the InChIKey of (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide?
The InChIKey is DDKDUKSFTGYOMT-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18(2)9-3-4-15(19)17-14-6-5-12-7-8-16-11-13(12)10-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,17,19)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide?
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide is sourced from PubChem (CID 172614120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).