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

C11H22N4O3 — CID 54538350

IUPACmethyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
SMILESCCC(C)NC(=O)N=C(NC(=O)NC(C)C)OC
InChIInChI=1S/C11H22N4O3/c1-6-8(4)13-10(17)15-11(18-5)14-9(16)12-7(2)3/h7-8H,6H2,1-5H3,(H3,12,13,14,15,16,17)
InChIKeyZBJHNCKUJAEHPF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.20
Rot. Bonds3

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

methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate (PubChem CID 54538350) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
PubChem CID54538350
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Namemethyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate
SMILESCCC(C)NC(=O)N=C(NC(=O)NC(C)C)OC
InChIInChI=1S/C11H22N4O3/c1-6-8(4)13-10(17)15-11(18-5)14-9(16)12-7(2)3/h7-8H,6H2,1-5H3,(H3,12,13,14,15,16,17)
InChIKeyZBJHNCKUJAEHPF-UHFFFAOYSA-N
XLogP1.20
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.20
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The IUPAC name of methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate (CID 54538350) is methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate is CCC(C)NC(=O)N=C(NC(=O)NC(C)C)OC.
What is the InChIKey of methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
The InChIKey is ZBJHNCKUJAEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-6-8(4)13-10(17)15-11(18-5)14-9(16)12-7(2)3/h7-8H,6H2,1-5H3,(H3,12,13,14,15,16,17).
What are the key properties of methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate?
methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate has a molecular weight of 258.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(butan-2-ylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidate is sourced from PubChem (CID 54538350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).