1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea

C15H21BrN2O3 — CID 110310322

IUPAC1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2(CO)CCOCC2)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-11-2-3-12(8-13(11)16)18-14(20)17-9-15(10-19)4-6-21-7-5-15/h2-3,8,19H,4-7,9-10H2,1H3,(H2,17,18,20)
InChIKeyLTPYFWUGXCSFJD-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea

1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea (PubChem CID 110310322) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
PubChem CID110310322
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2(CO)CCOCC2)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-11-2-3-12(8-13(11)16)18-14(20)17-9-15(10-19)4-6-21-7-5-15/h2-3,8,19H,4-7,9-10H2,1H3,(H2,17,18,20)
InChIKeyLTPYFWUGXCSFJD-UHFFFAOYSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
2-[(3-bromo-4-methylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 110305506
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
3-bromo-4-chloro-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110631720
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea (CID 110310322) is 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea is Cc1ccc(NC(=O)NCC2(CO)CCOCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea?
The InChIKey is LTPYFWUGXCSFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-11-2-3-12(8-13(11)16)18-14(20)17-9-15(10-19)4-6-21-7-5-15/h2-3,8,19H,4-7,9-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea?
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea has a molecular weight of 357.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea is sourced from PubChem (CID 110310322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).