3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide

C23H36N4O2 — CID 68636589

IUPAC3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide
SMILESCCN(CC)C(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1
InChIInChI=1S/C23H36N4O2/c1-6-26(7-2)21(28)23(11-8-12-24-17-23)19-16-27(20(25-19)22(3,4)5)15-18-9-13-29-14-10-18/h8,11-12,16,18H,6-7,9-10,13-15,17H2,1-5H3
InChIKeyRZWLLEGLLTZZFB-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.35
Rot. Bonds6

About 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide (PubChem CID 68636589) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide
PubChem CID68636589
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide
SMILESCCN(CC)C(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1
InChIInChI=1S/C23H36N4O2/c1-6-26(7-2)21(28)23(11-8-12-24-17-23)19-16-27(20(25-19)22(3,4)5)15-18-9-13-29-14-10-18/h8,11-12,16,18H,6-7,9-10,13-15,17H2,1-5H3
InChIKeyRZWLLEGLLTZZFB-UHFFFAOYSA-N
XLogP3.35
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
CID 67455785
propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
CID 67456127
5-[2-Tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one
CID 67459424
2,2-Dimethyl-1-[4-[2-[5-methyl-2-(oxan-4-yl)imidazol-1-yl]ethyl]piperidin-1-yl]butan-1-one
CID 124039561
1-{[1-(Cyclopent-3-ene-1-carbonyl)azetidin-3-YL]methyl}-5-methyl-2-(oxan-4-YL)-1H-imidazole
CID 124046921
N-{2-[5-Methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]ethyl}cyclopent-3-ene-1-carboxamide
CID 124048792
1-[1-(Cyclopent-3-ene-1-carbonyl)pyrrolidin-3-YL]-5-methyl-2-(oxan-4-YL)-1H-imidazole
CID 124069578
2-[(8S)-8-methyl-7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 124803281
2-[(8R)-8-methyl-7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 124803282
2-[(8S)-8-methyl-7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-1-morpholin-4-ylethanone
CID 124910746
2-[(8R)-8-methyl-7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-1-morpholin-4-ylethanone
CID 124910747
2-[8-methyl-7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 131639562

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide?
The IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide (CID 68636589) is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide.
What is the SMILES notation for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide?
The canonical SMILES for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide is CCN(CC)C(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1.
What is the InChIKey of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide?
The InChIKey is RZWLLEGLLTZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-6-26(7-2)21(28)23(11-8-12-24-17-23)19-16-27(20(25-19)22(3,4)5)15-18-9-13-29-14-10-18/h8,11-12,16,18H,6-7,9-10,13-15,17H2,1-5H3.
What are the key properties of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide?
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide is sourced from PubChem (CID 68636589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).