1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea

C12H15N3O2 — CID 108864764

IUPAC1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea
SMILESN#CCNC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C12H15N3O2/c13-6-7-14-12(17)15(8-9-16)10-11-4-2-1-3-5-11/h1-5,16H,7-10H2,(H,14,17)
InChIKeyRKWUCFMJVURNSE-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.71
Rot. Bonds5

About 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea

1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea (PubChem CID 108864764) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea
PubChem CID108864764
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea
SMILESN#CCNC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C12H15N3O2/c13-6-7-14-12(17)15(8-9-16)10-11-4-2-1-3-5-11/h1-5,16H,7-10H2,(H,14,17)
InChIKeyRKWUCFMJVURNSE-UHFFFAOYSA-N
XLogP0.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea 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

1-benzyl-1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]urea
CID 108899087
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
1-benzyl-1-(2-hydroxyethyl)-3-pentan-3-ylurea
CID 108888312
N'-benzyl-N-ethyl-N'-(2-hydroxyethyl)oxamide
CID 108521418
N,N'-dibenzyl-N'-(2-hydroxyethyl)-N-methyloxamide
CID 108518757
N-benzyl-N-(2-hydroxyethyl)-2-(methylamino)acetamide
CID 58786294
1-benzyl-1-(2-hydroxyethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111507733
1-benzyl-3-[2-(3-bromophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 108901690
1-benzyl-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(2-hydroxyethyl)urea
CID 110896144
1-benzyl-3-(cyclohexylidenemethyl)-1-(2-hydroxyethyl)urea
CID 108912537
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea (CID 108864764) is 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea is N#CCNC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea?
The InChIKey is RKWUCFMJVURNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-6-7-14-12(17)15(8-9-16)10-11-4-2-1-3-5-11/h1-5,16H,7-10H2,(H,14,17).
What are the key properties of 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea?
1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea has a molecular weight of 233.27 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(cyanomethyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 108864764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).