1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone

C22H32N4O3 — CID 138381834

IUPAC1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
SMILESCOc1ccccc1Cc1nc(C2CCCN(C(=O)CO)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C22H32N4O3/c1-22(2,3)26-21(16-9-7-12-25(13-11-16)20(28)15-27)23-19(24-26)14-17-8-5-6-10-18(17)29-4/h5-6,8,10,16,27H,7,9,11-15H2,1-4H3
InChIKeyMJKDTRXOVDSKJH-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.72
Rot. Bonds5

About 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone

1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone (PubChem CID 138381834) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
PubChem CID138381834
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
SMILESCOc1ccccc1Cc1nc(C2CCCN(C(=O)CO)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C22H32N4O3/c1-22(2,3)26-21(16-9-7-12-25(13-11-16)20(28)15-27)23-19(24-26)14-17-8-5-6-10-18(17)29-4/h5-6,8,10,16,27H,7,9,11-15H2,1-4H3
InChIKeyMJKDTRXOVDSKJH-UHFFFAOYSA-N
XLogP2.72
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
2-(2,6-dimethoxyphenoxy)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129454065
2-[2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97282168
2-[2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97282167
1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 166406173
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
[4-[6-[(2-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone (CID 138381834) is 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone is COc1ccccc1Cc1nc(C2CCCN(C(=O)CO)CC2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone?
The InChIKey is MJKDTRXOVDSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2,3)26-21(16-9-7-12-25(13-11-16)20(28)15-27)23-19(24-26)14-17-8-5-6-10-18(17)29-4/h5-6,8,10,16,27H,7,9,11-15H2,1-4H3.
What are the key properties of 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone?
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone has a molecular weight of 400.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 138381834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).