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

C8H15N3O — CID 78969861

IUPAC1-(2-cyanopropyl)-1,3,3-trimethylurea
SMILESCC(C#N)CN(C)C(=O)N(C)C
InChIInChI=1S/C8H15N3O/c1-7(5-9)6-11(4)8(12)10(2)3/h7H,6H2,1-4H3
InChIKeyYETOLHXWJRKXBH-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.76
Rot. Bonds2

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

1-(2-cyanopropyl)-1,3,3-trimethylurea (PubChem CID 78969861) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(2-cyanopropyl)-1,3,3-trimethylurea
PubChem CID78969861
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(2-cyanopropyl)-1,3,3-trimethylurea
SMILESCC(C#N)CN(C)C(=O)N(C)C
InChIInChI=1S/C8H15N3O/c1-7(5-9)6-11(4)8(12)10(2)3/h7H,6H2,1-4H3
InChIKeyYETOLHXWJRKXBH-UHFFFAOYSA-N
XLogP0.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-cyanopropyl)-1,3,3-trimethylurea with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-cyanopropyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107026270
1-(2-hydroxypropyl)-1,3,3-trimethylurea
CID 79153852
2-[(2-amino-2-oxoethyl)-[2-cyanopropyl(methyl)carbamoyl]amino]acetic acid
CID 107438398
2-amino-N-(2-cyanopropyl)-N-methylpentanamide
CID 60963784
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
N-(2-cyanopropyl)-N,3-dimethylpentanamide
CID 114874726
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
N-(2-cyanopropyl)-4-hydroxy-N-methylpentanamide
CID 79204539
N-(2-cyanopropyl)-N-methylpyrrolidine-1-carboxamide
CID 78969862
2-[2-cyanopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 61450794
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropyl)-1,3,3-trimethylurea?
The IUPAC name of 1-(2-cyanopropyl)-1,3,3-trimethylurea (CID 78969861) is 1-(2-cyanopropyl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(2-cyanopropyl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(2-cyanopropyl)-1,3,3-trimethylurea is CC(C#N)CN(C)C(=O)N(C)C.
What is the InChIKey of 1-(2-cyanopropyl)-1,3,3-trimethylurea?
The InChIKey is YETOLHXWJRKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-7(5-9)6-11(4)8(12)10(2)3/h7H,6H2,1-4H3.
What are the key properties of 1-(2-cyanopropyl)-1,3,3-trimethylurea?
1-(2-cyanopropyl)-1,3,3-trimethylurea has a molecular weight of 169.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-1,3,3-trimethylurea is sourced from PubChem (CID 78969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).