3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride

C23H34ClN3O2 — CID 67457801

IUPAC3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride
SMILESCCN(C)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)c1.Cl
InChIInChI=1S/C23H33N3O2.ClH/c1-6-25(5)21(27)19-9-7-8-18(14-19)20-16-26(22(24-20)23(2,3)4)15-17-10-12-28-13-11-17;/h7-9,14,16-17H,6,10-13,15H2,1-5H3;1H
InChIKeyPQIJQSSASPFVBG-UHFFFAOYSA-N
MW420.00 g/mol
LogP4.79
Rot. Bonds5

About 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride (PubChem CID 67457801) has the molecular formula C23H34ClN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride
PubChem CID67457801
Molecular FormulaC23H34ClN3O2
Molecular Weight420.00 g/mol
Exact Mass419.23
IUPAC Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride
SMILESCCN(C)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)c1.Cl
InChIInChI=1S/C23H33N3O2.ClH/c1-6-25(5)21(27)19-9-7-8-18(14-19)20-16-26(22(24-20)23(2,3)4)15-17-10-12-28-13-11-17;/h7-9,14,16-17H,6,10-13,15H2,1-5H3;1H
InChIKeyPQIJQSSASPFVBG-UHFFFAOYSA-N
XLogP4.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)imidazole
CID 67456897
1-[3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]phenyl]piperidine
CID 67457722
5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-1,2-oxazole-3-carboxamide
CID 67459280
4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
CID 87407869
2-tert-butyl-1-(oxan-4-ylmethyl)-4-thiophen-3-ylimidazole
CID 67456732
2-bromo-6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]pyridine
CID 87407652
6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(cyclopropylmethyl)-N-methylpyrazine-2-carboxamide
CID 67461504
1-benzyl-5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]pyridin-2-one
CID 67456859
ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate
CID 67456293
6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 67456615
3-[2-tert-butyl-1-(cyclohexylmethyl)imidazol-4-yl]pyridine
CID 67453486
2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
CID 67456210

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride?
The IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride (CID 67457801) is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride?
The canonical SMILES for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride is CCN(C)C(=O)c1cccc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)c1.Cl.
What is the InChIKey of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride?
The InChIKey is PQIJQSSASPFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.ClH/c1-6-25(5)21(27)19-9-7-8-18(14-19)20-16-26(22(24-20)23(2,3)4)15-17-10-12-28-13-11-17;/h7-9,14,16-17H,6,10-13,15H2,1-5H3;1H.
What are the key properties of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride?
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67457801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).