benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane

C31H54N4O2 — CID 161201305

IUPACbenzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane
SMILESCCC.CCCCCCN1CNC1=O.CCCCCCNC(=O)NC.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H16N2O.C8H18N2O.2C6H6.C3H8/c1-2-3-4-5-6-10-7-9-8(10)11;1-3-4-5-6-7-10-8(11)9-2;2*1-2-4-6-5-3-1;1-3-2/h2-7H2,1H3,(H,9,11);3-7H2,1-2H3,(H2,9,10,11);2*1-6H;3H2,1-2H3
InChIKeyUUZYUEYJVWCDGF-UHFFFAOYSA-N
MW514.80 g/mol
LogP7.83
Rot. Bonds10

About benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane

benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane (PubChem CID 161201305) has the molecular formula C31H54N4O2 and a molecular weight of 514.80 g/mol. Its IUPAC name is benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane.

Molecular Properties

Compound Namebenzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane
PubChem CID161201305
Molecular FormulaC31H54N4O2
Molecular Weight514.80 g/mol
Exact Mass514.42
IUPAC Namebenzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane
SMILESCCC.CCCCCCN1CNC1=O.CCCCCCNC(=O)NC.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H16N2O.C8H18N2O.2C6H6.C3H8/c1-2-3-4-5-6-10-7-9-8(10)11;1-3-4-5-6-7-10-8(11)9-2;2*1-2-4-6-5-3-1;1-3-2/h2-7H2,1H3,(H,9,11);3-7H2,1-2H3,(H2,9,10,11);2*1-6H;3H2,1-2H3
InChIKeyUUZYUEYJVWCDGF-UHFFFAOYSA-N
XLogP7.83
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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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;bis(1-butyl-1,3-diazetidin-2-one);propane
CID 158126869
Benzene;bis(1,3-diethylurea);ethane;triiodovanadium
CID 158374455
Benzene;1-methyl-3-pentylurea;1-pentyl-1,3-diazetidin-2-one;propane
CID 158743019
Benzene;bis(1,3-diethylurea);ethane;molecular iodine
CID 158917864
Benzene;bis(1,3-diethylurea);diiodovanadium;ethane
CID 159067951
Benzene;bis(1-heptyl-1,3-diazetidin-2-one);propane
CID 161035053
Benzene;bis(1,3-diethylurea);ethane;triiodide
CID 162060774
Benzene;1,3-dioctadecylurea
CID 162165162

Frequently Asked Questions

What is the IUPAC name of benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane?
The IUPAC name of benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane (CID 161201305) is benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane.
What is the SMILES notation for benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane?
The canonical SMILES for benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane is CCC.CCCCCCN1CNC1=O.CCCCCCNC(=O)NC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane?
The InChIKey is UUZYUEYJVWCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C8H18N2O.2C6H6.C3H8/c1-2-3-4-5-6-10-7-9-8(10)11;1-3-4-5-6-7-10-8(11)9-2;2*1-2-4-6-5-3-1;1-3-2/h2-7H2,1H3,(H,9,11);3-7H2,1-2H3,(H2,9,10,11);2*1-6H;3H2,1-2H3.
What are the key properties of benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane?
benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane has a molecular weight of 514.80 g/mol, XLogP of 7.83, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-hexyl-1,3-diazetidin-2-one;1-hexyl-3-methylurea;propane is sourced from PubChem (CID 161201305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).