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

C16H25FN2O3 — CID 111506012

IUPAC1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F
InChIInChI=1S/C16H25FN2O3/c1-4-22-14-6-5-12(9-13(14)17)10-18-15(21)19-11-16(2,3)7-8-20/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyWFACWQOLEXVPCS-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.43
Rot. Bonds8

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

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111506012) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111506012
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F
InChIInChI=1S/C16H25FN2O3/c1-4-22-14-6-5-12(9-13(14)17)10-18-15(21)19-11-16(2,3)7-8-20/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyWFACWQOLEXVPCS-UHFFFAOYSA-N
XLogP2.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
N-[(4-ethoxy-3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 110793966
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 56781467
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207
2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 86895610
2-ethoxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 106143749
1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504565

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111506012) is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is CCOc1ccc(CNC(=O)NCC(C)(C)CCO)cc1F.
What is the InChIKey of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is WFACWQOLEXVPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-4-22-14-6-5-12(9-13(14)17)10-18-15(21)19-11-16(2,3)7-8-20/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 312.39 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111506012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).