1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea

C20H26N2O3 — CID 118784892

IUPAC1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea
SMILESCc1cccc(-c2ccc(NC(=O)NCC(C)(O)CCCO)cc2)c1
InChIInChI=1S/C20H26N2O3/c1-15-5-3-6-17(13-15)16-7-9-18(10-8-16)22-19(24)21-14-20(2,25)11-4-12-23/h3,5-10,13,23,25H,4,11-12,14H2,1-2H3,(H2,21,22,24)
InChIKeyUVOGYZXDSSDRSJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.31
Rot. Bonds7

About 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea

1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea (PubChem CID 118784892) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea
PubChem CID118784892
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea
SMILESCc1cccc(-c2ccc(NC(=O)NCC(C)(O)CCCO)cc2)c1
InChIInChI=1S/C20H26N2O3/c1-15-5-3-6-17(13-15)16-7-9-18(10-8-16)22-19(24)21-14-20(2,25)11-4-12-23/h3,5-10,13,23,25H,4,11-12,14H2,1-2H3,(H2,21,22,24)
InChIKeyUVOGYZXDSSDRSJ-UHFFFAOYSA-N
XLogP3.31
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2,5-dihydroxy-2-methylpentyl]-3-[4-(3-methylphenyl)phenyl]urea
CID 125169821
N-[(2S)-2,5-dihydroxy-2-methylpentyl]-3-(4-fluorophenyl)benzamide
CID 125167425
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
N-[4-(3-methylphenyl)phenyl]acetamide;propane
CID 142236943
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-(3-methylphenyl)urea
CID 90501186
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylpentyl)urea
CID 113234927
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111474787
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-(3,4-dimethylphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984553
1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453466

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea?
The IUPAC name of 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea (CID 118784892) is 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea?
The canonical SMILES for 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea is Cc1cccc(-c2ccc(NC(=O)NCC(C)(O)CCCO)cc2)c1.
What is the InChIKey of 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea?
The InChIKey is UVOGYZXDSSDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15-5-3-6-17(13-15)16-7-9-18(10-8-16)22-19(24)21-14-20(2,25)11-4-12-23/h3,5-10,13,23,25H,4,11-12,14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea?
1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-2-methylpentyl)-3-[4-(3-methylphenyl)phenyl]urea is sourced from PubChem (CID 118784892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).