1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea

C12H14Cl2N2O2 — CID 111427370

IUPAC1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-2-3-15-12(18)16-7-11(17)8-4-9(13)6-10(14)5-8/h2,4-6,11,17H,1,3,7H2,(H2,15,16,18)
InChIKeyAHWLAYDIORZFNR-UHFFFAOYSA-N
MW289.16 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea (PubChem CID 111427370) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
PubChem CID111427370
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-2-3-15-12(18)16-7-11(17)8-4-9(13)6-10(14)5-8/h2,4-6,11,17H,1,3,7H2,(H2,15,16,18)
InChIKeyAHWLAYDIORZFNR-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Urea, (beta-hydroxyphenethyl)-
CID 212827
2-Amino-1-(3,5-dichlorophenyl)ethan-1-ol
CID 3782382
1-(3-Chlorophenyl)-2-(methylamino)ethan-1-ol
CID 21943442
1-(4-Chlorophenyl)-2-[(2-hydroxyethyl)amino]ethan-1-ol
CID 52988792
1-[2-[(2-Hydroxy-2-phenylethyl)amino]ethyl]-3-prop-2-enylurea
CID 44271125
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea
CID 75435604
2-{[2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
CID 52988769
1-[2-(3-Chlorophenyl)-2-methoxyethyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 71867645
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-methoxypropanamide
CID 72002711
N-[(2R)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-2,2-dimethylpropanamide
CID 95775527
N-[(2R)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-2-methoxyacetamide
CID 96415610
1-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-3-propan-2-ylurea
CID 96566350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea (CID 111427370) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea is C=CCNC(=O)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea?
The InChIKey is AHWLAYDIORZFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-2-3-15-12(18)16-7-11(17)8-4-9(13)6-10(14)5-8/h2,4-6,11,17H,1,3,7H2,(H2,15,16,18).
What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea?
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea has a molecular weight of 289.16 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea is sourced from PubChem (CID 111427370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).