4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile

C28H32N4O2 — CID 21193284

IUPAC4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOCC1(Cc2cccc(C)c2)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-22-4-3-5-25(14-22)16-28(20-34-2)10-12-31(13-11-28)27(33)15-26-18-30-21-32(26)19-24-8-6-23(17-29)7-9-24/h3-9,14,18,21H,10-13,15-16,19-20H2,1-2H3
InChIKeyVMVHTHRSOKOJTL-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.15
Rot. Bonds8

About 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 21193284) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID21193284
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOCC1(Cc2cccc(C)c2)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-22-4-3-5-25(14-22)16-28(20-34-2)10-12-31(13-11-28)27(33)15-26-18-30-21-32(26)19-24-8-6-23(17-29)7-9-24/h3-9,14,18,21H,10-13,15-16,19-20H2,1-2H3
InChIKeyVMVHTHRSOKOJTL-UHFFFAOYSA-N
XLogP4.15
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile (CID 21193284) is 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile is COCC1(Cc2cccc(C)c2)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VMVHTHRSOKOJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-22-4-3-5-25(14-22)16-28(20-34-2)10-12-31(13-11-28)27(33)15-26-18-30-21-32(26)19-24-8-6-23(17-29)7-9-24/h3-9,14,18,21H,10-13,15-16,19-20H2,1-2H3.
What are the key properties of 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 456.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21193284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).