1,3-bis(3-methylbutylideneamino)urea

C11H22N4O — CID 76727795

IUPAC1,3-bis(3-methylbutylideneamino)urea
SMILESCC(C)CC=NNC(=O)NN=CCC(C)C
InChIInChI=1S/C11H22N4O/c1-9(2)5-7-12-14-11(16)15-13-8-6-10(3)4/h7-10H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyVAKKXGLKWWTINT-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.35
Rot. Bonds6

About 1,3-bis(3-methylbutylideneamino)urea

1,3-bis(3-methylbutylideneamino)urea (PubChem CID 76727795) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1,3-bis(3-methylbutylideneamino)urea.

Molecular Properties

Compound Name1,3-bis(3-methylbutylideneamino)urea
PubChem CID76727795
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name1,3-bis(3-methylbutylideneamino)urea
SMILESCC(C)CC=NNC(=O)NN=CCC(C)C
InChIInChI=1S/C11H22N4O/c1-9(2)5-7-12-14-11(16)15-13-8-6-10(3)4/h7-10H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyVAKKXGLKWWTINT-UHFFFAOYSA-N
XLogP2.35
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methylbutylideneamino)urea?
The IUPAC name of 1,3-bis(3-methylbutylideneamino)urea (CID 76727795) is 1,3-bis(3-methylbutylideneamino)urea.
What is the SMILES notation for 1,3-bis(3-methylbutylideneamino)urea?
The canonical SMILES for 1,3-bis(3-methylbutylideneamino)urea is CC(C)CC=NNC(=O)NN=CCC(C)C.
What is the InChIKey of 1,3-bis(3-methylbutylideneamino)urea?
The InChIKey is VAKKXGLKWWTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-9(2)5-7-12-14-11(16)15-13-8-6-10(3)4/h7-10H,5-6H2,1-4H3,(H2,14,15,16).
What are the key properties of 1,3-bis(3-methylbutylideneamino)urea?
1,3-bis(3-methylbutylideneamino)urea has a molecular weight of 226.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylbutylideneamino)urea is sourced from PubChem (CID 76727795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).