1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea

C13H17BrN2O2 — CID 111437547

IUPAC1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17BrN2O2/c1-9-7-10(14)3-4-11(9)16-12(17)15-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,15,16,17)
InChIKeyKNGPJJJZMQLEEB-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.79
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea

1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea (PubChem CID 111437547) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
PubChem CID111437547
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17BrN2O2/c1-9-7-10(14)3-4-11(9)16-12(17)15-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,15,16,17)
InChIKeyKNGPJJJZMQLEEB-UHFFFAOYSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103612
1-(4-chloro-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103409
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methoxy-2-methylphenyl)urea
CID 111431601
1-(4-bromo-2-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214403
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
1-(3-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103751
N-(4-bromo-2-methylphenyl)-2-[(1-phenylcyclobutyl)methylcarbamoylamino]acetamide
CID 52550986
1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75522451
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
N'-(5-bromo-2-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]oxamide
CID 111435537
1-[(1-hydroxycyclobutyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 111437480

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea (CID 111437547) is 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea is Cc1cc(Br)ccc1NC(=O)NCC1(O)CCC1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea?
The InChIKey is KNGPJJJZMQLEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-7-10(14)3-4-11(9)16-12(17)15-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea?
1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea has a molecular weight of 313.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea is sourced from PubChem (CID 111437547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).