1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C21H25FN2O — CID 713031

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN2O/c1-15(2)17-6-5-7-18(14-17)21(3,4)24-20(25)23-13-12-16-8-10-19(22)11-9-16/h5-11,14H,1,12-13H2,2-4H3,(H2,23,24,25)
InChIKeyGXQGRLNCCXLNKG-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.64
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 713031) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID713031
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN2O/c1-15(2)17-6-5-7-18(14-17)21(3,4)24-20(25)23-13-12-16-8-10-19(22)11-9-16/h5-11,14H,1,12-13H2,2-4H3,(H2,23,24,25)
InChIKeyGXQGRLNCCXLNKG-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Vestipitant
CID 9832383
Urea, N,N'-bis(phenylmethyl)-
CID 72889
Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-
CID 2818389
Cumyluron
CID 11709249
N,N'-Bis(2-phenylethyl)urea
CID 95244
1-Benzyl-3-cyclohexylurea
CID 544877
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11840968
N-(Diphenylmethyl)urea
CID 95253
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 713031) is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is GXQGRLNCCXLNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-15(2)17-6-5-7-18(14-17)21(3,4)24-20(25)23-13-12-16-8-10-19(22)11-9-16/h5-11,14H,1,12-13H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 340.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 713031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).