3-(1-cyanopropan-2-yl)-1,1-diethylurea

C9H17N3O — CID 78951301

IUPAC3-(1-cyanopropan-2-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(C)CC#N
InChIInChI=1S/C9H17N3O/c1-4-12(5-2)9(13)11-8(3)6-7-10/h8H,4-6H2,1-3H3,(H,11,13)
InChIKeyNOWIZAZAPACFCC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.34
Rot. Bonds4

About 3-(1-cyanopropan-2-yl)-1,1-diethylurea

3-(1-cyanopropan-2-yl)-1,1-diethylurea (PubChem CID 78951301) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(1-cyanopropan-2-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(1-cyanopropan-2-yl)-1,1-diethylurea
PubChem CID78951301
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-(1-cyanopropan-2-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(C)CC#N
InChIInChI=1S/C9H17N3O/c1-4-12(5-2)9(13)11-8(3)6-7-10/h8H,4-6H2,1-3H3,(H,11,13)
InChIKeyNOWIZAZAPACFCC-UHFFFAOYSA-N
XLogP1.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(1-cyanopropan-2-yl)-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropan-2-yl)-1,1-diethylurea?
The IUPAC name of 3-(1-cyanopropan-2-yl)-1,1-diethylurea (CID 78951301) is 3-(1-cyanopropan-2-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(1-cyanopropan-2-yl)-1,1-diethylurea?
The canonical SMILES for 3-(1-cyanopropan-2-yl)-1,1-diethylurea is CCN(CC)C(=O)NC(C)CC#N.
What is the InChIKey of 3-(1-cyanopropan-2-yl)-1,1-diethylurea?
The InChIKey is NOWIZAZAPACFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-12(5-2)9(13)11-8(3)6-7-10/h8H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 3-(1-cyanopropan-2-yl)-1,1-diethylurea?
3-(1-cyanopropan-2-yl)-1,1-diethylurea has a molecular weight of 183.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropan-2-yl)-1,1-diethylurea is sourced from PubChem (CID 78951301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).