1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea

C18H19FN4O — CID 78896423

IUPAC1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
SMILESCC(CNC(=O)Nc1ccc(F)cc1C#N)N(C)c1ccccc1
InChIInChI=1S/C18H19FN4O/c1-13(23(2)16-6-4-3-5-7-16)12-21-18(24)22-17-9-8-15(19)10-14(17)11-20/h3-10,13H,12H2,1-2H3,(H2,21,22,24)
InChIKeyZNDQWACCBMGHKI-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea

1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea (PubChem CID 78896423) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
PubChem CID78896423
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
SMILESCC(CNC(=O)Nc1ccc(F)cc1C#N)N(C)c1ccccc1
InChIInChI=1S/C18H19FN4O/c1-13(23(2)16-6-4-3-5-7-16)12-21-18(24)22-17-9-8-15(19)10-14(17)11-20/h3-10,13H,12H2,1-2H3,(H2,21,22,24)
InChIKeyZNDQWACCBMGHKI-UHFFFAOYSA-N
XLogP3.34
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 78839937
1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 78838929
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
N-[2-fluoro-5-[[(2R)-2-(N-methylanilino)propyl]carbamoylamino]phenyl]acetamide
CID 51946412
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea (CID 78896423) is 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea is CC(CNC(=O)Nc1ccc(F)cc1C#N)N(C)c1ccccc1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea?
The InChIKey is ZNDQWACCBMGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-13(23(2)16-6-4-3-5-7-16)12-21-18(24)22-17-9-8-15(19)10-14(17)11-20/h3-10,13H,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea has a molecular weight of 326.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea is sourced from PubChem (CID 78896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).