1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one

C13H24N2O2 — CID 110738741

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-11(16)14-6-5-7-15(9-8-14)12(17)10-13(2,3)4/h5-10H2,1-4H3
InChIKeyBPCANOZSBZPLAI-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.50
Rot. Bonds1

About 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 110738741) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
PubChem CID110738741
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-11(16)14-6-5-7-15(9-8-14)12(17)10-13(2,3)4/h5-10H2,1-4H3
InChIKeyBPCANOZSBZPLAI-UHFFFAOYSA-N
XLogP1.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
1-(azetidin-1-yl)ethanone
CID 14061673
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
CID 167604312
1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one
CID 124877658
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one (CID 110738741) is 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one is CC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is BPCANOZSBZPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(16)14-6-5-7-15(9-8-14)12(17)10-13(2,3)4/h5-10H2,1-4H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110738741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).