4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C17H18N2O5 — CID 18401847

IUPAC4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)Nc1cccc(C2C(C(=O)O)=C(C)NC(C)=C2C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c1-8-13(16(21)22)15(14(17(23)24)9(2)18-8)11-5-4-6-12(7-11)19-10(3)20/h4-7,15,18H,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKECFVLCRVRRLHR-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.05
Rot. Bonds4

About 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18401847) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18401847
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)Nc1cccc(C2C(C(=O)O)=C(C)NC(C)=C2C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c1-8-13(16(21)22)15(14(17(23)24)9(2)18-8)11-5-4-6-12(7-11)19-10(3)20/h4-7,15,18H,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyKECFVLCRVRRLHR-UHFFFAOYSA-N
XLogP2.05
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18401847) is 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(=O)Nc1cccc(C2C(C(=O)O)=C(C)NC(C)=C2C(=O)O)c1.
What is the InChIKey of 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is KECFVLCRVRRLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-8-13(16(21)22)15(14(17(23)24)9(2)18-8)11-5-4-6-12(7-11)19-10(3)20/h4-7,15,18H,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18401847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).