3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide

C27H36N4O2 — CID 55727875

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCc1nccn1-c1cc(CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1
InChIInChI=1S/C27H36N4O2/c1-18-28-12-13-31(18)23-16-20(10-11-29-23)17-30-24(32)9-8-19-14-21(26(2,3)4)25(33)22(15-19)27(5,6)7/h10-16,33H,8-9,17H2,1-7H3,(H,30,32)
InChIKeyVHGGDEHHKDZTSJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.13
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide (PubChem CID 55727875) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
PubChem CID55727875
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCc1nccn1-c1cc(CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1
InChIInChI=1S/C27H36N4O2/c1-18-28-12-13-31(18)23-16-20(10-11-29-23)17-30-24(32)9-8-19-14-21(26(2,3)4)25(33)22(15-19)27(5,6)7/h10-16,33H,8-9,17H2,1-7H3,(H,30,32)
InChIKeyVHGGDEHHKDZTSJ-UHFFFAOYSA-N
XLogP5.13
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 47037193
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 55849533
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 51115820
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55716284
2-[4-(4-chlorobenzoyl)phenoxy]-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide
CID 55849154
(E)-2-methyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pent-2-enamide
CID 94122258
3-(2,4-dimethylphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 51087807
3-(4-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100589500
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 24547449
3-methyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-[(2-phenylacetyl)amino]butanamide
CID 55717271
tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate
CID 47036415

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide (CID 55727875) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide is Cc1nccn1-c1cc(CNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The InChIKey is VHGGDEHHKDZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-18-28-12-13-31(18)23-16-20(10-11-29-23)17-30-24(32)9-8-19-14-21(26(2,3)4)25(33)22(15-19)27(5,6)7/h10-16,33H,8-9,17H2,1-7H3,(H,30,32).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide has a molecular weight of 448.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 55727875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).