benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate

C26H39N3O3 — CID 91291136

IUPACbenzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate
SMILESCC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H7NO2.C2H6/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1-2H3
InChIKeyAKDRNMKJKWFHQE-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.60
Rot. Bonds

About benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate

benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate (PubChem CID 91291136) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate.

Molecular Properties

Compound Namebenzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate
PubChem CID91291136
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Namebenzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate
SMILESCC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H7NO2.C2H6/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1-2H3
InChIKeyAKDRNMKJKWFHQE-UHFFFAOYSA-N
XLogP5.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16686392
(Methoxycarbonylamino)methyl-triphenylphosphanium
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{[(Methoxycarbonyl)amino]methyl}(triphenyl)phosphanium chloride
CID 20345954
benzene;1,3-dimethylurea;methyl N-methylcarbamate
CID 90708929
benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
CID 90767957
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CID 90931787
Benzene;1,3-dimethylurea;ethane
CID 90938222
Benzene;1,3-dimethylurea;ethane
CID 91039129
Benzene;bis(1,3-dimethylurea);propane
CID 91073324
benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91100560
benzene;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91405286
benzene;methyl N-methylcarbamate
CID 141802050

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate?
The IUPAC name of benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate (CID 91291136) is benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate.
What is the SMILES notation for benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate?
The canonical SMILES for benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate is CC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate?
The InChIKey is AKDRNMKJKWFHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6.C3H8N2O.C3H7NO2.C2H6/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1-2H3.
What are the key properties of benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate?
benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate has a molecular weight of 441.62 g/mol, XLogP of 5.60, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate is sourced from PubChem (CID 91291136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).