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

C12H24N2O2 — CID 79316912

IUPAC1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCC(C)(C)O)CC1
InChIInChI=1S/C12H24N2O2/c1-11(15)14-7-4-6-13(9-10-14)8-5-12(2,3)16/h16H,4-10H2,1-3H3
InChIKeyIXWLEWQRUQJEPS-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.70
Rot. Bonds3

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

1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79316912) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
PubChem CID79316912
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCC(C)(C)O)CC1
InChIInChI=1S/C12H24N2O2/c1-11(15)14-7-4-6-13(9-10-14)8-5-12(2,3)16/h16H,4-10H2,1-3H3
InChIKeyIXWLEWQRUQJEPS-UHFFFAOYSA-N
XLogP0.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
CID 137341785
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
CID 105343708
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
1-[1-(3-hydroxy-3-methylbutyl)piperidin-4-yl]ethanone
CID 79355582
1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 171328320
1-(4-acetyl-1,4-diazepan-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 103429771
1-(azetidin-1-yl)ethanone
CID 14061673
1-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]ethanone
CID 79355581
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone (CID 79316912) is 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCC(C)(C)O)CC1.
What is the InChIKey of 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IXWLEWQRUQJEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(15)14-7-4-6-13(9-10-14)8-5-12(2,3)16/h16H,4-10H2,1-3H3.
What are the key properties of 1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 228.34 g/mol, XLogP of 0.70, 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-3-methylbutyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79316912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).