3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea

C10H19N3O — CID 63224451

IUPAC3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C10H19N3O/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14)
InChIKeyUXLZOCLTIUFWGR-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.73
Rot. Bonds5

About 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea

3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea (PubChem CID 63224451) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea
PubChem CID63224451
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C10H19N3O/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14)
InChIKeyUXLZOCLTIUFWGR-UHFFFAOYSA-N
XLogP1.73
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The IUPAC name of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea (CID 63224451) is 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The canonical SMILES for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea is CCCCNC(=O)N(C)C(C)CC#N.
What is the InChIKey of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The InChIKey is UXLZOCLTIUFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14).
What are the key properties of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea?
3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea has a molecular weight of 197.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylurea is sourced from PubChem (CID 63224451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).