1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea

C22H21FN2O2 — CID 86875434

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
SMILESC#CCOc1ccc(CCNC(=O)N(CC#C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2/c1-3-15-25(17-19-5-9-20(23)10-6-19)22(26)24-14-13-18-7-11-21(12-8-18)27-16-4-2/h1-2,5-12H,13-17H2,(H,24,26)
InChIKeyODGRNGNVGQFJMX-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.23
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea

1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea (PubChem CID 86875434) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
PubChem CID86875434
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
SMILESC#CCOc1ccc(CCNC(=O)N(CC#C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2/c1-3-15-25(17-19-5-9-20(23)10-6-19)22(26)24-14-13-18-7-11-21(12-8-18)27-16-4-2/h1-2,5-12H,13-17H2,(H,24,26)
InChIKeyODGRNGNVGQFJMX-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenoxy)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 86874580
1,1-dibenzyl-3-[2-(4-fluorophenyl)ethyl]urea
CID 108902120
1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
CID 51097336
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875310
1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
CID 47465257
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861
(3R)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
CID 95286558
5-(2-fluorophenyl)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]furan-2-carboxamide
CID 47083758
(E)-4,4,4-trifluoro-3-phenyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]but-2-enamide
CID 56507126
3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 86862975

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea (CID 86875434) is 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea is C#CCOc1ccc(CCNC(=O)N(CC#C)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea?
The InChIKey is ODGRNGNVGQFJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-3-15-25(17-19-5-9-20(23)10-6-19)22(26)24-14-13-18-7-11-21(12-8-18)27-16-4-2/h1-2,5-12H,13-17H2,(H,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea?
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea has a molecular weight of 364.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea is sourced from PubChem (CID 86875434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).