1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone

C11H22N2O2 — CID 115872589

IUPAC1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(C)CO)CC1
InChIInChI=1S/C11H22N2O2/c1-10(9-14)8-12-4-3-5-13(7-6-12)11(2)15/h10,14H,3-9H2,1-2H3
InChIKeyFXVDTUNWRJRIFW-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.17
Rot. Bonds3

About 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 115872589) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID115872589
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(C)CO)CC1
InChIInChI=1S/C11H22N2O2/c1-10(9-14)8-12-4-3-5-13(7-6-12)11(2)15/h10,14H,3-9H2,1-2H3
InChIKeyFXVDTUNWRJRIFW-UHFFFAOYSA-N
XLogP0.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 66221900
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
CID 95357999
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
1-(azetidin-1-yl)ethanone
CID 14061673
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone (CID 115872589) is 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC(C)CO)CC1.
What is the InChIKey of 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FXVDTUNWRJRIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-10(9-14)8-12-4-3-5-13(7-6-12)11(2)15/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 214.31 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 115872589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).