3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide

C20H19ClN4O3 — CID 134228956

IUPAC3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide
SMILESCCOc1cncc(-c2nc(C)c(C(=O)N=O)n2Cc2cc(C)ccc2Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-4-28-16-8-14(9-22-10-16)19-23-13(3)18(20(26)24-27)25(19)11-15-7-12(2)5-6-17(15)21/h5-10H,4,11H2,1-3H3
InChIKeyVBBZRYIRISCCAN-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.57
Rot. Bonds6

About 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide

3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide (PubChem CID 134228956) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide
PubChem CID134228956
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide
SMILESCCOc1cncc(-c2nc(C)c(C(=O)N=O)n2Cc2cc(C)ccc2Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-4-28-16-8-14(9-22-10-16)19-23-13(3)18(20(26)24-27)25(19)11-15-7-12(2)5-6-17(15)21/h5-10H,4,11H2,1-3H3
InChIKeyVBBZRYIRISCCAN-UHFFFAOYSA-N
XLogP4.57
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide?
The IUPAC name of 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide (CID 134228956) is 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide.
What is the SMILES notation for 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide?
The canonical SMILES for 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide is CCOc1cncc(-c2nc(C)c(C(=O)N=O)n2Cc2cc(C)ccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide?
The InChIKey is VBBZRYIRISCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-4-28-16-8-14(9-22-10-16)19-23-13(3)18(20(26)24-27)25(19)11-15-7-12(2)5-6-17(15)21/h5-10H,4,11H2,1-3H3.
What are the key properties of 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide?
3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide is sourced from PubChem (CID 134228956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).