methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate

C12H24N4O3 — CID 54531647

IUPACmethyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate
SMILESCCC(C)NC(=O)N=C(NC(=O)NC(C)CC)OC
InChIInChI=1S/C12H24N4O3/c1-6-8(3)13-10(17)15-12(19-5)16-11(18)14-9(4)7-2/h8-9H,6-7H2,1-5H3,(H3,13,14,15,16,17,18)
InChIKeyYWZHZXWOHXKXAM-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.59
Rot. Bonds4

About methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate

methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate (PubChem CID 54531647) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate
PubChem CID54531647
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Namemethyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate
SMILESCCC(C)NC(=O)N=C(NC(=O)NC(C)CC)OC
InChIInChI=1S/C12H24N4O3/c1-6-8(3)13-10(17)15-12(19-5)16-11(18)14-9(4)7-2/h8-9H,6-7H2,1-5H3,(H3,13,14,15,16,17,18)
InChIKeyYWZHZXWOHXKXAM-UHFFFAOYSA-N
XLogP1.59
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.59
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,N'-bis(butan-2-ylcarbamoyl)carbamimidate?
The IUPAC name of methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate (CID 54531647) is methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate is CCC(C)NC(=O)N=C(NC(=O)NC(C)CC)OC.
What is the InChIKey of methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate?
The InChIKey is YWZHZXWOHXKXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-6-8(3)13-10(17)15-12(19-5)16-11(18)14-9(4)7-2/h8-9H,6-7H2,1-5H3,(H3,13,14,15,16,17,18).
What are the key properties of methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate?
methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate has a molecular weight of 272.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(butan-2-ylcarbamoyl)carbamimidate is sourced from PubChem (CID 54531647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).