1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea

C12H26N4O2 — CID 167068491

IUPAC1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NN(C)NC(=O)CC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-9(2)8-13-11(18)15-16(6)14-10(17)7-12(3,4)5/h9H,7-8H2,1-6H3,(H,14,17)(H2,13,15,18)
InChIKeyKKLLRZOVQCIIBR-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.26
Rot. Bonds5

About 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea

1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea (PubChem CID 167068491) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea
PubChem CID167068491
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NN(C)NC(=O)CC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-9(2)8-13-11(18)15-16(6)14-10(17)7-12(3,4)5/h9H,7-8H2,1-6H3,(H,14,17)(H2,13,15,18)
InChIKeyKKLLRZOVQCIIBR-UHFFFAOYSA-N
XLogP1.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea (CID 167068491) is 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NN(C)NC(=O)CC(C)(C)C.
What is the InChIKey of 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea?
The InChIKey is KKLLRZOVQCIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-9(2)8-13-11(18)15-16(6)14-10(17)7-12(3,4)5/h9H,7-8H2,1-6H3,(H,14,17)(H2,13,15,18).
What are the key properties of 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea?
1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea has a molecular weight of 258.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylbutanoylamino)-methylamino]-3-(2-methylpropyl)urea is sourced from PubChem (CID 167068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).