1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea

C17H28N2O3 — CID 111120894

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C17H28N2O3/c1-12(2)17(4,22)11-18-16(21)19-13(3)5-6-14-7-9-15(20)10-8-14/h7-10,12-13,20,22H,5-6,11H2,1-4H3,(H2,18,19,21)
InChIKeyCDSXKEDOZSFVDF-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.42
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea (PubChem CID 111120894) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
PubChem CID111120894
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C17H28N2O3/c1-12(2)17(4,22)11-18-16(21)19-13(3)5-6-14-7-9-15(20)10-8-14/h7-10,12-13,20,22H,5-6,11H2,1-4H3,(H2,18,19,21)
InChIKeyCDSXKEDOZSFVDF-UHFFFAOYSA-N
XLogP2.42
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563
1-(2-tert-butylphenyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974121
1-(2-hydroxypentyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111337923
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111438069
1-[(1-hydroxycyclopentyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111103971
4-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenol
CID 115978599
methyl 4-[[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]methyl]benzoate
CID 43066055
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
1-[(2,5-dimethylphenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974029
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanamide
CID 61212956
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 25489004
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea (CID 111120894) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea is CC(CCc1ccc(O)cc1)NC(=O)NCC(C)(O)C(C)C.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The InChIKey is CDSXKEDOZSFVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)17(4,22)11-18-16(21)19-13(3)5-6-14-7-9-15(20)10-8-14/h7-10,12-13,20,22H,5-6,11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea has a molecular weight of 308.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 111120894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).