1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

C18H18FN3O — CID 86994750

IUPAC1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)c2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C18H18FN3O/c1-12-9-15(5-8-17(12)19)11-21-18(23)22-13(2)16-6-3-14(10-20)4-7-16/h3-9,13H,11H2,1-2H3,(H2,21,22,23)
InChIKeyFRKNPYQBMDUKAS-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (PubChem CID 86994750) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
PubChem CID86994750
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(CNC(=O)NC(C)c2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C18H18FN3O/c1-12-9-15(5-8-17(12)19)11-21-18(23)22-13(2)16-6-3-14(10-20)4-7-16/h3-9,13H,11H2,1-2H3,(H2,21,22,23)
InChIKeyFRKNPYQBMDUKAS-UHFFFAOYSA-N
XLogP3.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58916888
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996997
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea
CID 124842395
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94172136
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (CID 86994750) is 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is Cc1cc(CNC(=O)NC(C)c2ccc(C#N)cc2)ccc1F.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The InChIKey is FRKNPYQBMDUKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-12-9-15(5-8-17(12)19)11-21-18(23)22-13(2)16-6-3-14(10-20)4-7-16/h3-9,13H,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea has a molecular weight of 311.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is sourced from PubChem (CID 86994750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).