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

C7H13N3O — CID 79154403

IUPAC3-(1-cyanopropyl)-1,1-dimethylurea
SMILESCCC(C#N)NC(=O)N(C)C
InChIInChI=1S/C7H13N3O/c1-4-6(5-8)9-7(11)10(2)3/h6H,4H2,1-3H3,(H,9,11)
InChIKeyGMFBQNXHCIHNTA-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.56
Rot. Bonds2

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

3-(1-cyanopropyl)-1,1-dimethylurea (PubChem CID 79154403) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(1-cyanopropyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(1-cyanopropyl)-1,1-dimethylurea
PubChem CID79154403
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-(1-cyanopropyl)-1,1-dimethylurea
SMILESCCC(C#N)NC(=O)N(C)C
InChIInChI=1S/C7H13N3O/c1-4-6(5-8)9-7(11)10(2)3/h6H,4H2,1-3H3,(H,9,11)
InChIKeyGMFBQNXHCIHNTA-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-[(1S)-1-cyanopropyl]propanamide
CID 131154745
N-(1-cyanopropyl)-3,3,3-trifluoropropanamide
CID 61118868
3-[(2S)-1-hydroxybutan-2-yl]-1,1-dimethylurea
CID 104981793
2-methylpropyl N-(1-cyanopropyl)carbamate
CID 61124599
N-(1-cyanopropyl)heptanamide
CID 115605228
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145
N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide
CID 130736762
N-(1-cyanopropyl)-3-phenoxypropanamide
CID 61119277
3-cyano-N,N-dimethyl-3-(propylamino)propanamide
CID 66430847
N-[(1S)-1-cyanopropyl]-1H-pyrazole-4-carboxamide
CID 130661028
N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 95637464

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropyl)-1,1-dimethylurea?
The IUPAC name of 3-(1-cyanopropyl)-1,1-dimethylurea (CID 79154403) is 3-(1-cyanopropyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(1-cyanopropyl)-1,1-dimethylurea?
The canonical SMILES for 3-(1-cyanopropyl)-1,1-dimethylurea is CCC(C#N)NC(=O)N(C)C.
What is the InChIKey of 3-(1-cyanopropyl)-1,1-dimethylurea?
The InChIKey is GMFBQNXHCIHNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-6(5-8)9-7(11)10(2)3/h6H,4H2,1-3H3,(H,9,11).
What are the key properties of 3-(1-cyanopropyl)-1,1-dimethylurea?
3-(1-cyanopropyl)-1,1-dimethylurea has a molecular weight of 155.20 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropyl)-1,1-dimethylurea is sourced from PubChem (CID 79154403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).