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

C13H17ClN2O2 — CID 111424077

IUPAC3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-2-6-16(7-8-17)13(18)15-10-11-4-3-5-12(14)9-11/h2-5,9,17H,1,6-8,10H2,(H,15,18)
InChIKeyNKKDFYWSJFIOHT-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.03
Rot. Bonds6

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

3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424077) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424077
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-2-6-16(7-8-17)13(18)15-10-11-4-3-5-12(14)9-11/h2-5,9,17H,1,6-8,10H2,(H,15,18)
InChIKeyNKKDFYWSJFIOHT-UHFFFAOYSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
1-butyl-3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 110894614
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-1-prop-2-enylurea
CID 111424142
3-[(4-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108899227
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861
3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424246
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424077) is 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is NKKDFYWSJFIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-6-16(7-8-17)13(18)15-10-11-4-3-5-12(14)9-11/h2-5,9,17H,1,6-8,10H2,(H,15,18).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 268.74 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).