1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea

C19H21FN2O — CID 108907948

IUPAC1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O/c1-15(2)22(14-17-6-4-3-5-7-17)19(23)21-13-12-16-8-10-18(20)11-9-16/h3-13,15H,14H2,1-2H3,(H,21,23)/b13-12+
InChIKeyQSXUWZZGYPAFGL-OUKQBFOZSA-N
MW312.39 g/mol
LogP4.42
Rot. Bonds5

About 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea

1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea (PubChem CID 108907948) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea
PubChem CID108907948
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O/c1-15(2)22(14-17-6-4-3-5-7-17)19(23)21-13-12-16-8-10-18(20)11-9-16/h3-13,15H,14H2,1-2H3,(H,21,23)/b13-12+
InChIKeyQSXUWZZGYPAFGL-OUKQBFOZSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[(E)-3-methylbut-1-enyl]-1-propan-2-ylurea
CID 108910908
1-benzyl-1-ethyl-3-[(E)-2-phenylethenyl]urea
CID 108903240
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
CID 101074343
2-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 61266533
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 109000424
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
N-benzyl-N-propan-2-ylacetamide
CID 23534449
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-phenylurea
CID 108908068
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
CID 55501499

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea (CID 108907948) is 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea is CC(C)N(Cc1ccccc1)C(=O)N/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea?
The InChIKey is QSXUWZZGYPAFGL-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-15(2)22(14-17-6-4-3-5-7-17)19(23)21-13-12-16-8-10-18(20)11-9-16/h3-13,15H,14H2,1-2H3,(H,21,23)/b13-12+.
What are the key properties of 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea?
1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea has a molecular weight of 312.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea is sourced from PubChem (CID 108907948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).