2-[1-(3-cyanophenyl)ethylamino]ethylurea

C12H16N4O — CID 83110158

IUPAC2-[1-(3-cyanophenyl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N4O/c1-9(15-5-6-16-12(14)17)11-4-2-3-10(7-11)8-13/h2-4,7,9,15H,5-6H2,1H3,(H3,14,16,17)
InChIKeyWDUCHVPREUIRKJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.88
Rot. Bonds5

About 2-[1-(3-cyanophenyl)ethylamino]ethylurea

2-[1-(3-cyanophenyl)ethylamino]ethylurea (PubChem CID 83110158) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[1-(3-cyanophenyl)ethylamino]ethylurea.

Molecular Properties

Compound Name2-[1-(3-cyanophenyl)ethylamino]ethylurea
PubChem CID83110158
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[1-(3-cyanophenyl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N4O/c1-9(15-5-6-16-12(14)17)11-4-2-3-10(7-11)8-13/h2-4,7,9,15H,5-6H2,1H3,(H3,14,16,17)
InChIKeyWDUCHVPREUIRKJ-UHFFFAOYSA-N
XLogP0.88
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116828
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115905342
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
2-(1-naphthalen-2-ylethylamino)ethylurea
CID 83111282
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide
CID 75472062

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanophenyl)ethylamino]ethylurea?
The IUPAC name of 2-[1-(3-cyanophenyl)ethylamino]ethylurea (CID 83110158) is 2-[1-(3-cyanophenyl)ethylamino]ethylurea.
What is the SMILES notation for 2-[1-(3-cyanophenyl)ethylamino]ethylurea?
The canonical SMILES for 2-[1-(3-cyanophenyl)ethylamino]ethylurea is CC(NCCNC(N)=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[1-(3-cyanophenyl)ethylamino]ethylurea?
The InChIKey is WDUCHVPREUIRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(15-5-6-16-12(14)17)11-4-2-3-10(7-11)8-13/h2-4,7,9,15H,5-6H2,1H3,(H3,14,16,17).
What are the key properties of 2-[1-(3-cyanophenyl)ethylamino]ethylurea?
2-[1-(3-cyanophenyl)ethylamino]ethylurea has a molecular weight of 232.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanophenyl)ethylamino]ethylurea is sourced from PubChem (CID 83110158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).