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

C14H17N3O2 — CID 111424158

IUPAC3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-2-6-17(7-8-18)14(19)16-11-13-5-3-4-12(9-13)10-15/h2-5,9,18H,1,6-8,11H2,(H,16,19)
InChIKeyQAHPPPGECKBUSE-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.25
Rot. Bonds6

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

3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424158) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424158
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-2-6-17(7-8-18)14(19)16-11-13-5-3-4-12(9-13)10-15/h2-5,9,18H,1,6-8,11H2,(H,16,19)
InChIKeyQAHPPPGECKBUSE-UHFFFAOYSA-N
XLogP1.25
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149
3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424077
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-1-prop-2-enylurea
CID 111424142
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-prop-2-enylurea
CID 86864338
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424158) is 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is QAHPPPGECKBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-6-17(7-8-18)14(19)16-11-13-5-3-4-12(9-13)10-15/h2-5,9,18H,1,6-8,11H2,(H,16,19).
What are the key properties of 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 259.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).