(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide

C24H29N3O5 — CID 24832261

IUPAC(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide
SMILESCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3O.C4H4O4/c1-3-21-12-20(24)22-19-11-7-10-16-17(13-23(2)14-18(16)19)15-8-5-4-6-9-15;5-3(6)1-2-4(7)8/h4-11,17,21H,3,12-14H2,1-2H3,(H,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGICCBFACEJZQLQ-BTJKTKAUSA-N
MW439.51 g/mol
LogP2.52
Rot. Bonds7

About (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide

(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide (PubChem CID 24832261) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide
PubChem CID24832261
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide
SMILESCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3O.C4H4O4/c1-3-21-12-20(24)22-19-11-7-10-16-17(13-23(2)14-18(16)19)15-8-5-4-6-9-15;5-3(6)1-2-4(7)8/h4-11,17,21H,3,12-14H2,1-2H3,(H,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGICCBFACEJZQLQ-BTJKTKAUSA-N
XLogP2.52
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide (CID 24832261) is (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide is CCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide?
The InChIKey is GICCBFACEJZQLQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25N3O.C4H4O4/c1-3-21-12-20(24)22-19-11-7-10-16-17(13-23(2)14-18(16)19)15-8-5-4-6-9-15;5-3(6)1-2-4(7)8/h4-11,17,21H,3,12-14H2,1-2H3,(H,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide?
(Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide has a molecular weight of 439.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(ethylamino)-N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide is sourced from PubChem (CID 24832261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).