2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile

C21H19N3O2 — CID 141141249

IUPAC2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)=CNC(N)=C2C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-13-3-5-15(6-4-13)20(25)18-12-24-21(23)17(11-22)19(18)14-7-9-16(26-2)10-8-14/h3-10,12,19,24H,23H2,1-2H3
InChIKeyNIJXVZUUTQKQNL-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile

2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 141141249) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID141141249
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)=CNC(N)=C2C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-13-3-5-15(6-4-13)20(25)18-12-24-21(23)17(11-22)19(18)14-7-9-16(26-2)10-8-14/h3-10,12,19,24H,23H2,1-2H3
InChIKeyNIJXVZUUTQKQNL-UHFFFAOYSA-N
XLogP3.15
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile (CID 141141249) is 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile is COc1ccc(C2C(C(=O)c3ccc(C)cc3)=CNC(N)=C2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is NIJXVZUUTQKQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-3-5-15(6-4-13)20(25)18-12-24-21(23)17(11-22)19(18)14-7-9-16(26-2)10-8-14/h3-10,12,19,24H,23H2,1-2H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile?
2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 141141249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).