methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate

C21H28N2O3 — CID 155539478

IUPACmethyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2C)C1CC(C)C
InChIInChI=1S/C21H28N2O3/c1-12(2)11-16-18(14(4)22-15(5)19(16)21(25)26-6)20(24)23-17-10-8-7-9-13(17)3/h7-10,12,16,22H,11H2,1-6H3,(H,23,24)
InChIKeyWTFDRRPGQNVNFT-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.92
Rot. Bonds5

About methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 155539478) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID155539478
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2C)C1CC(C)C
InChIInChI=1S/C21H28N2O3/c1-12(2)11-16-18(14(4)22-15(5)19(16)21(25)26-6)20(24)23-17-10-8-7-9-13(17)3/h7-10,12,16,22H,11H2,1-6H3,(H,23,24)
InChIKeyWTFDRRPGQNVNFT-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate (CID 155539478) is methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2C)C1CC(C)C.
What is the InChIKey of methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WTFDRRPGQNVNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12(2)11-16-18(14(4)22-15(5)19(16)21(25)26-6)20(24)23-17-10-8-7-9-13(17)3/h7-10,12,16,22H,11H2,1-6H3,(H,23,24).
What are the key properties of methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-5-[(2-methylphenyl)carbamoyl]-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 155539478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).