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

C25H31N3O5 — CID 24832263

IUPAC(Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-4-22-12-21(25)23-20-7-5-6-17-18(13-24(3)14-19(17)20)16-10-8-15(2)9-11-16;5-3(6)1-2-4(7)8/h5-11,18,22H,4,12-14H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIGQIMGVWKLAKKE-BTJKTKAUSA-N
MW453.54 g/mol
LogP2.83
Rot. Bonds7

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

(Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (PubChem CID 24832263) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
PubChem CID24832263
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-4-22-12-21(25)23-20-7-5-6-17-18(13-24(3)14-19(17)20)16-10-8-15(2)9-11-16;5-3(6)1-2-4(7)8/h5-11,18,22H,4,12-14H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIGQIMGVWKLAKKE-BTJKTKAUSA-N
XLogP2.83
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.83
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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (CID 24832263) is (Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is CCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(C)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The InChIKey is IGQIMGVWKLAKKE-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N3O.C4H4O4/c1-4-22-12-21(25)23-20-7-5-6-17-18(13-24(3)14-19(17)20)16-10-8-15(2)9-11-16;5-3(6)1-2-4(7)8/h5-11,18,22H,4,12-14H2,1-3H3,(H,23,25);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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
(Z)-but-2-enedioic acid;2-(ethylamino)-N-[2-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.83, 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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is sourced from PubChem (CID 24832263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).