1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea

C21H24FN3O2 — CID 86941194

IUPAC1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H24FN3O2/c1-21(2,3)19(14-27-18-7-5-4-6-17(18)22)25-20(26)24-13-16-10-8-15(12-23)9-11-16/h4-11,19H,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyIYJDVIXPDWVXNX-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.99
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea

1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea (PubChem CID 86941194) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea
PubChem CID86941194
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H24FN3O2/c1-21(2,3)19(14-27-18-7-5-4-6-17(18)22)25-20(26)24-13-16-10-8-15(12-23)9-11-16/h4-11,19H,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyIYJDVIXPDWVXNX-UHFFFAOYSA-N
XLogP3.99
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-(2-fluorophenoxy)butanamide
CID 60549854
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 86940721
N-[2-[[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 86941025
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-[(4-fluorophenyl)methyl]-3-(1-hydroxy-4,4-dimethylpentan-3-yl)urea
CID 47815623
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038
N-[2-(2-fluorophenoxy)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9425271
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
2-(4-cyanophenoxy)-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 55737345

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea (CID 86941194) is 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea is CC(C)(C)C(COc1ccccc1F)NC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea?
The InChIKey is IYJDVIXPDWVXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-21(2,3)19(14-27-18-7-5-4-6-17(18)22)25-20(26)24-13-16-10-8-15(12-23)9-11-16/h4-11,19H,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea?
1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 369.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 86941194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).