1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C16H26FN3O2 — CID 111453091

IUPAC1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C16H26FN3O2/c1-10(2)20(5)15-7-6-13(8-14(15)17)19-16(22)18-12(4)11(3)9-21/h6-8,10-12,21H,9H2,1-5H3,(H2,18,19,22)
InChIKeyDCGBOKAAIODQHJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111453091) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111453091
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C16H26FN3O2/c1-10(2)20(5)15-7-6-13(8-14(15)17)19-16(22)18-12(4)11(3)9-21/h6-8,10-12,21H,9H2,1-5H3,(H2,18,19,22)
InChIKeyDCGBOKAAIODQHJ-UHFFFAOYSA-N
XLogP2.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926029
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
CID 61327848
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549
2-(azetidin-3-yl)-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 64618160
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
N-(4-chloro-3-fluorophenyl)-N'-(4-hydroxy-3-methylbutan-2-yl)oxamide
CID 111798976

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111453091) is 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is DCGBOKAAIODQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-10(2)20(5)15-7-6-13(8-14(15)17)19-16(22)18-12(4)11(3)9-21/h6-8,10-12,21H,9H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 311.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111453091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).