5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide

C22H24N4O3 — CID 16755742

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCCO1
InChIInChI=1S/C22H24N4O3/c1-22(28-10-5-11-29-22)16-8-9-19(18(12-16)15-6-3-2-4-7-15)26-21(27)20-24-14-17(13-23)25-20/h6,8-9,12,14H,2-5,7,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyVAJNHEUOIQZVIF-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.10
Rot. Bonds4

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 16755742) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID16755742
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCCO1
InChIInChI=1S/C22H24N4O3/c1-22(28-10-5-11-29-22)16-8-9-19(18(12-16)15-6-3-2-4-7-15)26-21(27)20-24-14-17(13-23)25-20/h6,8-9,12,14H,2-5,7,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyVAJNHEUOIQZVIF-UHFFFAOYSA-N
XLogP4.10
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide (CID 16755742) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCCO1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is VAJNHEUOIQZVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(28-10-5-11-29-22)16-8-9-19(18(12-16)15-6-3-2-4-7-15)26-21(27)20-24-14-17(13-23)25-20/h6,8-9,12,14H,2-5,7,10-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-methyl-1,3-dioxan-2-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 16755742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).