benzene;bis(1-butyl-1,3-diazetidin-2-one);propane

C27H44N4O2 — CID 158126869

IUPACbenzene;bis(1-butyl-1,3-diazetidin-2-one);propane
SMILESCCC.CCCCN1CNC1=O.CCCCN1CNC1=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H12N2O.2C6H6.C3H8/c2*1-2-3-4-8-5-7-6(8)9;2*1-2-4-6-5-3-1;1-3-2/h2*2-5H2,1H3,(H,7,9);2*1-6H;3H2,1-2H3
InChIKeyFSHAYCZKWXEWTF-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.33
Rot. Bonds6

About benzene;bis(1-butyl-1,3-diazetidin-2-one);propane

benzene;bis(1-butyl-1,3-diazetidin-2-one);propane (PubChem CID 158126869) has the molecular formula C27H44N4O2 and a molecular weight of 456.68 g/mol. Its IUPAC name is benzene;bis(1-butyl-1,3-diazetidin-2-one);propane.

Molecular Properties

Compound Namebenzene;bis(1-butyl-1,3-diazetidin-2-one);propane
PubChem CID158126869
Molecular FormulaC27H44N4O2
Molecular Weight456.68 g/mol
Exact Mass456.35
IUPAC Namebenzene;bis(1-butyl-1,3-diazetidin-2-one);propane
SMILESCCC.CCCCN1CNC1=O.CCCCN1CNC1=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H12N2O.2C6H6.C3H8/c2*1-2-3-4-8-5-7-6(8)9;2*1-2-4-6-5-3-1;1-3-2/h2*2-5H2,1H3,(H,7,9);2*1-6H;3H2,1-2H3
InChIKeyFSHAYCZKWXEWTF-UHFFFAOYSA-N
XLogP6.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene;1,3-diethylurea;ethane
CID 91153221
Benzene;bis(1,3-diethylurea);ethane
CID 157658998
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CID 157962896
Benzene;ethane;1-heptyl-1,3-diazetidin-2-one;1-heptyl-3-methylurea
CID 157967013
Benzene;1-methyl-3-pentylurea;1-pentyl-1,3-diazetidin-2-one;propane
CID 158743019
Benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane
CID 161035053
Benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane
CID 161201305
1-diphenylphosphanyl-N-hexyl-N-(hexylcarbamoyl)formamide
CID 177433281

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1-butyl-1,3-diazetidin-2-one);propane?
The IUPAC name of benzene;bis(1-butyl-1,3-diazetidin-2-one);propane (CID 158126869) is benzene;bis(1-butyl-1,3-diazetidin-2-one);propane.
What is the SMILES notation for benzene;bis(1-butyl-1,3-diazetidin-2-one);propane?
The canonical SMILES for benzene;bis(1-butyl-1,3-diazetidin-2-one);propane is CCC.CCCCN1CNC1=O.CCCCN1CNC1=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1-butyl-1,3-diazetidin-2-one);propane?
The InChIKey is FSHAYCZKWXEWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12N2O.2C6H6.C3H8/c2*1-2-3-4-8-5-7-6(8)9;2*1-2-4-6-5-3-1;1-3-2/h2*2-5H2,1H3,(H,7,9);2*1-6H;3H2,1-2H3.
What are the key properties of benzene;bis(1-butyl-1,3-diazetidin-2-one);propane?
benzene;bis(1-butyl-1,3-diazetidin-2-one);propane has a molecular weight of 456.68 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1-butyl-1,3-diazetidin-2-one);propane is sourced from PubChem (CID 158126869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).