1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C17H25FN2O2 — CID 111338532

IUPAC1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)14(21)10-19-16(22)20-15(11-4-5-11)12-6-8-13(18)9-7-12/h6-9,11,14-15,21H,4-5,10H2,1-3H3,(H2,19,20,22)
InChIKeyZLYKKNAZMKQPMR-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.98
Rot. Bonds5

About 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338532) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338532
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)14(21)10-19-16(22)20-15(11-4-5-11)12-6-8-13(18)9-7-12/h6-9,11,14-15,21H,4-5,10H2,1-3H3,(H2,19,20,22)
InChIKeyZLYKKNAZMKQPMR-UHFFFAOYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(3-methylbutyl)urea
CID 86900807
1-[cyclobutyl-(4-fluorophenyl)methyl]-3-(3-hydroxybutyl)urea
CID 111337411
1-tert-butyl-3-[cyclopentyl-(4-fluorophenyl)methyl]urea
CID 112840360
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111109592
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111509469
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257535
1-[(S)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257538
tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate
CID 107248301
1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438682
1-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 41200264
1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426672
3-[cyclopropyl-(4-fluorophenyl)methyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 75379181

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338532) is 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CC(C)(C)C(O)CNC(=O)NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is ZLYKKNAZMKQPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)14(21)10-19-16(22)20-15(11-4-5-11)12-6-8-13(18)9-7-12/h6-9,11,14-15,21H,4-5,10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 308.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).