methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate

C9H18N4O3 — CID 54464806

IUPACmethyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
SMILESCCNC(=O)N=C(NC(=O)NC(C)C)OC
InChIInChI=1S/C9H18N4O3/c1-5-10-7(14)12-9(16-4)13-8(15)11-6(2)3/h6H,5H2,1-4H3,(H3,10,11,12,13,14,15)
InChIKeyXEBYTIXYZLCZHE-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.43
Rot. Bonds2

About methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate

methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate (PubChem CID 54464806) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
PubChem CID54464806
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Namemethyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
SMILESCCNC(=O)N=C(NC(=O)NC(C)C)OC
InChIInChI=1S/C9H18N4O3/c1-5-10-7(14)12-9(16-4)13-8(15)11-6(2)3/h6H,5H2,1-4H3,(H3,10,11,12,13,14,15)
InChIKeyXEBYTIXYZLCZHE-UHFFFAOYSA-N
XLogP0.43
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The IUPAC name of methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate (CID 54464806) is methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate is CCNC(=O)N=C(NC(=O)NC(C)C)OC.
What is the InChIKey of methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The InChIKey is XEBYTIXYZLCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-5-10-7(14)12-9(16-4)13-8(15)11-6(2)3/h6H,5H2,1-4H3,(H3,10,11,12,13,14,15).
What are the key properties of methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate has a molecular weight of 230.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(ethylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate is sourced from PubChem (CID 54464806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).