3-(2-cyanopropyl)-1,1-dimethylurea

C7H13N3O — CID 78954145

IUPAC3-(2-cyanopropyl)-1,1-dimethylurea
SMILESCC(C#N)CNC(=O)N(C)C
InChIInChI=1S/C7H13N3O/c1-6(4-8)5-9-7(11)10(2)3/h6H,5H2,1-3H3,(H,9,11)
InChIKeyHAFKZZAHNOOEJF-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.42
Rot. Bonds2

About 3-(2-cyanopropyl)-1,1-dimethylurea

3-(2-cyanopropyl)-1,1-dimethylurea (PubChem CID 78954145) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(2-cyanopropyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(2-cyanopropyl)-1,1-dimethylurea
PubChem CID78954145
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-(2-cyanopropyl)-1,1-dimethylurea
SMILESCC(C#N)CNC(=O)N(C)C
InChIInChI=1S/C7H13N3O/c1-6(4-8)5-9-7(11)10(2)3/h6H,5H2,1-3H3,(H,9,11)
InChIKeyHAFKZZAHNOOEJF-UHFFFAOYSA-N
XLogP0.42
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2S)-2-hydroxypropyl]-1,1-dimethylurea
CID 83038984
(2R)-2-amino-N-(2-cyanopropyl)propanamide
CID 78991396
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
CID 114898360
3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea
CID 100686969
N-(2-cyanopropyl)cyclooctanecarboxamide
CID 65018661
N-(2-cyanopropyl)but-2-enamide
CID 78997190
1-(aminomethyl)-N-(2-cyanopropyl)cyclopropane-1-carboxamide
CID 115453313
3-(2-ethylbutyl)-1,1-dimethylurea
CID 84513331
(2S)-2-amino-N-(2-cyanopropyl)butanamide
CID 79023306
N-(2-cyanopropyl)-2-propylpentanamide
CID 115532839
N-(2-cyanopropyl)oxane-2-carboxamide
CID 62652934
1-butyl-3-(2-cyanopropyl)urea
CID 62653117

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropyl)-1,1-dimethylurea?
The IUPAC name of 3-(2-cyanopropyl)-1,1-dimethylurea (CID 78954145) is 3-(2-cyanopropyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(2-cyanopropyl)-1,1-dimethylurea?
The canonical SMILES for 3-(2-cyanopropyl)-1,1-dimethylurea is CC(C#N)CNC(=O)N(C)C.
What is the InChIKey of 3-(2-cyanopropyl)-1,1-dimethylurea?
The InChIKey is HAFKZZAHNOOEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-6(4-8)5-9-7(11)10(2)3/h6H,5H2,1-3H3,(H,9,11).
What are the key properties of 3-(2-cyanopropyl)-1,1-dimethylurea?
3-(2-cyanopropyl)-1,1-dimethylurea has a molecular weight of 155.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropyl)-1,1-dimethylurea is sourced from PubChem (CID 78954145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).