2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone

C14H19N5O2 — CID 74250068

IUPAC2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2nc3ccccc3n2)CC(O)C1
InChIInChI=1S/C14H19N5O2/c1-17-6-7-18(9-11(20)8-17)14(21)10-19-15-12-4-2-3-5-13(12)16-19/h2-5,11,20H,6-10H2,1H3
InChIKeyHXZKZBGMGOVBEV-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.43
Rot. Bonds2

About 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone

2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 74250068) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID74250068
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2nc3ccccc3n2)CC(O)C1
InChIInChI=1S/C14H19N5O2/c1-17-6-7-18(9-11(20)8-17)14(21)10-19-15-12-4-2-3-5-13(12)16-19/h2-5,11,20H,6-10H2,1H3
InChIKeyHXZKZBGMGOVBEV-UHFFFAOYSA-N
XLogP-0.43
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
2-(benzotriazol-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
CID 70750140
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone
CID 122562594
(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide
CID 124943658
2-(2,4-dimethylpiperazin-1-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 170181617
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 74249344
1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 110107405
2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70734253

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone (CID 74250068) is 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCN(C(=O)Cn2nc3ccccc3n2)CC(O)C1.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HXZKZBGMGOVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-17-6-7-18(9-11(20)8-17)14(21)10-19-15-12-4-2-3-5-13(12)16-19/h2-5,11,20H,6-10H2,1H3.
What are the key properties of 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone?
2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 289.34 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 74250068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).