3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea

C17H21N5O — CID 75416076

IUPAC3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(C)NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H21N5O/c1-4-22(5-2)17(23)21-16-8-6-15(7-9-16)13(3)20-12-14(10-18)11-19/h6-9,12-13,20H,4-5H2,1-3H3,(H,21,23)
InChIKeyOJIFIGXKTBFEIK-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.14
Rot. Bonds6

About 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea

3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea (PubChem CID 75416076) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea
PubChem CID75416076
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(C)NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H21N5O/c1-4-22(5-2)17(23)21-16-8-6-15(7-9-16)13(3)20-12-14(10-18)11-19/h6-9,12-13,20H,4-5H2,1-3H3,(H,21,23)
InChIKeyOJIFIGXKTBFEIK-UHFFFAOYSA-N
XLogP3.14
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341996
1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61342198
(2R)-2-amino-N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119295830
N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-3,5-difluorobenzamide
CID 87001432
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-2-ethoxyacetamide
CID 87001428
cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066617
3-[4-[1-(methylamino)ethyl]phenyl]-1,1-dipropylurea
CID 61339464
1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea
CID 71891863

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea (CID 75416076) is 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(C(C)NC=C(C#N)C#N)cc1.
What is the InChIKey of 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea?
The InChIKey is OJIFIGXKTBFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-4-22(5-2)17(23)21-16-8-6-15(7-9-16)13(3)20-12-14(10-18)11-19/h6-9,12-13,20H,4-5H2,1-3H3,(H,21,23).
What are the key properties of 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea?
3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea has a molecular weight of 311.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea is sourced from PubChem (CID 75416076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).