1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea

C13H17FN2O2 — CID 108906104

IUPAC1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N/C=C/c1cccc(F)c1
InChIInChI=1S/C13H17FN2O2/c1-18-9-3-7-15-13(17)16-8-6-11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9H2,1H3,(H2,15,16,17)/b8-6+
InChIKeyKKYVBPMTQYLEIP-SOFGYWHQSA-N
MW252.29 g/mol
LogP2.13
Rot. Bonds6

About 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea

1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea (PubChem CID 108906104) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
PubChem CID108906104
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N/C=C/c1cccc(F)c1
InChIInChI=1S/C13H17FN2O2/c1-18-9-3-7-15-13(17)16-8-6-11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9H2,1H3,(H2,15,16,17)/b8-6+
InChIKeyKKYVBPMTQYLEIP-SOFGYWHQSA-N
XLogP2.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906477
ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108906414
1-[2-(diethylamino)ethyl]-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906211
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[(4-methylphenyl)methyl]urea
CID 108906179
1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-phenylpropyl)urea
CID 108906032
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108906290
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
CID 108906578
4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108906209
1-(4-ethoxyphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906155
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108906181
1-(2,5-difluorophenyl)-3-(3-methoxypropyl)urea
CID 47193946

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea (CID 108906104) is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)N/C=C/c1cccc(F)c1.
What is the InChIKey of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea?
The InChIKey is KKYVBPMTQYLEIP-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-9-3-7-15-13(17)16-8-6-11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9H2,1H3,(H2,15,16,17)/b8-6+.
What are the key properties of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea?
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea has a molecular weight of 252.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 108906104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).