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

C27H41N3O3 — CID 90767957

IUPACbenzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
SMILESCCC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H7NO2.C3H8/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-3-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);3H2,1-2H3
InChIKeyMIPPZIVPRUNDGD-UHFFFAOYSA-N
MW455.64 g/mol
LogP5.99
Rot. Bonds

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

benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane (PubChem CID 90767957) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane.

Molecular Properties

Compound Namebenzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
PubChem CID90767957
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Namebenzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
SMILESCCC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H7NO2.C3H8/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-3-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);3H2,1-2H3
InChIKeyMIPPZIVPRUNDGD-UHFFFAOYSA-N
XLogP5.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 91100560
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benzene;methylimino(oxo)methane;methyl N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane?
The IUPAC name of benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane (CID 90767957) is benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane.
What is the SMILES notation for benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane?
The canonical SMILES for benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane is CCC.CNC(=O)NC.CNC(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane?
The InChIKey is MIPPZIVPRUNDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6.C3H8N2O.C3H7NO2.C3H8/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-4-3(5)6-2;1-3-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3,(H,4,5);3H2,1-2H3.
What are the key properties of benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane?
benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane has a molecular weight of 455.64 g/mol, XLogP of 5.99, 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;methyl N-methylcarbamate;propane is sourced from PubChem (CID 90767957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).