3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea

C13H19BrN2O3 — CID 71857846

IUPAC3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CCC(C)O)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-9(17)6-7-16(2)13(18)15-10-4-5-12(19-3)11(14)8-10/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyWKAAKJVFNFLYEU-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.69
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea

3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 71857846) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID71857846
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CCC(C)O)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-9(17)6-7-16(2)13(18)15-10-4-5-12(19-3)11(14)8-10/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyWKAAKJVFNFLYEU-UHFFFAOYSA-N
XLogP2.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3-hydroxybutyl)-4-methoxy-N-methylbenzamide
CID 113254689
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578954
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
3-(4-bromo-3-methoxyphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859315
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 111579005
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea (CID 71857846) is 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea is COc1ccc(NC(=O)N(C)CCC(C)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is WKAAKJVFNFLYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(17)6-7-16(2)13(18)15-10-4-5-12(19-3)11(14)8-10/h4-5,8-9,17H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea?
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 331.21 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 71857846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).