3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea

C14H18ClFN2O — CID 123426568

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
SMILESC=CC[C@H](C)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19)/t10-/m0/s1
InChIKeyLVXJZFNQZGLBLN-JTQLQIEISA-N
MW284.76 g/mol
LogP3.59
Rot. Bonds5

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea

3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea (PubChem CID 123426568) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
PubChem CID123426568
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
SMILESC=CC[C@H](C)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19)/t10-/m0/s1
InChIKeyLVXJZFNQZGLBLN-JTQLQIEISA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
CID 123138922
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
CID 160918985
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
3-[(2-chloro-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea;2-propylisoindole-1,3-dione
CID 143763488
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea (CID 123426568) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea is C=CC[C@H](C)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea?
The InChIKey is LVXJZFNQZGLBLN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-4-6-10(2)18(3)14(19)17-9-11-7-5-8-12(16)13(11)15/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea has a molecular weight of 284.76 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea is sourced from PubChem (CID 123426568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).