3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea

C14H20N4O — CID 83116828

IUPAC3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
SMILESCC(NCCNC(=O)N(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H20N4O/c1-11(13-6-4-5-12(9-13)10-15)16-7-8-17-14(19)18(2)3/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,19)
InChIKeyNPEVUYQFZVRFGC-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.48
Rot. Bonds5

About 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea

3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea (PubChem CID 83116828) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
PubChem CID83116828
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
SMILESCC(NCCNC(=O)N(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H20N4O/c1-11(13-6-4-5-12(9-13)10-15)16-7-8-17-14(19)18(2)3/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,19)
InChIKeyNPEVUYQFZVRFGC-UHFFFAOYSA-N
XLogP1.48
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
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-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
CID 107094098
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
CID 115900500
1,1-dimethyl-3-[2-[1-(4-propan-2-yloxyphenyl)ethylamino]ethyl]urea
CID 83112295
1,1-dimethyl-3-[2-[1-(2-methylphenyl)ethylamino]ethyl]urea
CID 83116277

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea (CID 83116828) is 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea is CC(NCCNC(=O)N(C)C)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea?
The InChIKey is NPEVUYQFZVRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(13-6-4-5-12(9-13)10-15)16-7-8-17-14(19)18(2)3/h4-6,9,11,16H,7-8H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea?
3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea has a molecular weight of 260.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).