3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea

C14H18ClFN2O2 — CID 66622559

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea
SMILESC=CCC(CO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2/c1-3-5-11(9-19)18(2)14(20)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,19H,1,5,8-9H2,2H3,(H,17,20)
InChIKeyVHAZGGYASQLEDD-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.56
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea (PubChem CID 66622559) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea
PubChem CID66622559
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea
SMILESC=CCC(CO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2/c1-3-5-11(9-19)18(2)14(20)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,19H,1,5,8-9H2,2H3,(H,17,20)
InChIKeyVHAZGGYASQLEDD-UHFFFAOYSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.56
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

1-[(2-Chloro-6-fluorophenyl)methyl]-3-methylurea
CID 2804468
1-[(2-Chloro-6-fluorophenyl)methyl]-3-propan-2-ylurea
CID 2804469
1-benzyl-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 32362858
1-[1-(2-Chloro-6-fluorophenyl)ethyl]-3-methylurea
CID 71924948
1-[(1R)-1-(hydroxymethyl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 72196939
3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-imidazol-2-one
CID 91385427
(2S,6R)-N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-(hydroxymethyl)-6-methylmorpholine-4-carboxamide
CID 129400289
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]butan-1-ol
CID 918787
1-Benzyl-3-(1-hydroxypropan-2-yl)urea
CID 47159506
(2R)-N-[1-(2-chloro-6-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71864331
1-[(2-Chlorophenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 72128180
3-[1-(2-Chloro-4-fluorophenyl)ethyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 75379199

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea (CID 66622559) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea is C=CCC(CO)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea?
The InChIKey is VHAZGGYASQLEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-3-5-11(9-19)18(2)14(20)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,19H,1,5,8-9H2,2H3,(H,17,20).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea has a molecular weight of 300.76 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea is sourced from PubChem (CID 66622559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).