1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea

C15H19N3O2 — CID 47471765

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCCOC
InChIInChI=1S/C15H19N3O2/c1-3-8-18(15(19)17-7-9-20-2)12-14-6-4-5-13(10-14)11-16/h3-6,10H,1,7-9,12H2,2H3,(H,17,19)
InChIKeySFENNQJVVSIDQZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.90
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea

1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea (PubChem CID 47471765) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
PubChem CID47471765
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCCOC
InChIInChI=1S/C15H19N3O2/c1-3-8-18(15(19)17-7-9-20-2)12-14-6-4-5-13(10-14)11-16/h3-6,10H,1,7-9,12H2,2H3,(H,17,19)
InChIKeySFENNQJVVSIDQZ-UHFFFAOYSA-N
XLogP1.90
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-prop-2-enylurea
CID 86864338
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea (CID 47471765) is 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea is C=CCN(Cc1cccc(C#N)c1)C(=O)NCCOC.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea?
The InChIKey is SFENNQJVVSIDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-8-18(15(19)17-7-9-20-2)12-14-6-4-5-13(10-14)11-16/h3-6,10H,1,7-9,12H2,2H3,(H,17,19).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea?
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea has a molecular weight of 273.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 47471765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).