4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one

C13H26N2O — CID 117023564

IUPAC4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one
SMILESCCCCN1C(=O)CC(C)(C)NCC1(C)C
InChIInChI=1S/C13H26N2O/c1-6-7-8-15-11(16)9-12(2,3)14-10-13(15,4)5/h14H,6-10H2,1-5H3
InChIKeyUVZTVKFDGSOUBS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.17
Rot. Bonds3

About 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one

4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one (PubChem CID 117023564) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one
PubChem CID117023564
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one
SMILESCCCCN1C(=O)CC(C)(C)NCC1(C)C
InChIInChI=1S/C13H26N2O/c1-6-7-8-15-11(16)9-12(2,3)14-10-13(15,4)5/h14H,6-10H2,1-5H3
InChIKeyUVZTVKFDGSOUBS-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-5,5-dimethylpyrrolidin-2-one
CID 14887124
3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
CID 117023521
1-butyl-2,2-dimethyl-3H-indole
CID 18788042
4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
CID 117023395
1-decyl-2,2,5,5-tetramethylpiperazine
CID 64839334
1-butyl-3,6-dicyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64885387
6-ethyl-6-methyl-1-pentylpiperazine-2,5-dione
CID 64879719
2,2,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
CID 117023599
1-butyl-5,5-dimethyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 117023315
1,4-dibutylpiperazine-2,5-dione
CID 19902955
14-butyl-9,9,11,11-tetramethyl-6-oxa-10,14-diazadispiro[4.1.57.25]tetradecan-13-one
CID 151784181
1-butyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142170444

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one?
The IUPAC name of 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one (CID 117023564) is 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one is CCCCN1C(=O)CC(C)(C)NCC1(C)C.
What is the InChIKey of 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one?
The InChIKey is UVZTVKFDGSOUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-6-7-8-15-11(16)9-12(2,3)14-10-13(15,4)5/h14H,6-10H2,1-5H3.
What are the key properties of 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one?
4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one has a molecular weight of 226.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3,7,7-tetramethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).