1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea

C13H19BrN2O4 — CID 60569611

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4/c1-8(7-18-2)15-13(17)16-10-6-12(20-4)11(19-3)5-9(10)14/h5-6,8H,7H2,1-4H3,(H2,15,16,17)
InChIKeyHTOFGMBGRVRACW-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea

1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea (PubChem CID 60569611) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
PubChem CID60569611
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4/c1-8(7-18-2)15-13(17)16-10-6-12(20-4)11(19-3)5-9(10)14/h5-6,8H,7H2,1-4H3,(H2,15,16,17)
InChIKeyHTOFGMBGRVRACW-UHFFFAOYSA-N
XLogP2.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812273
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
methyl (2R)-2-[(2-bromo-5-chloro-4-methoxyphenyl)carbamoylamino]propanoate
CID 58946757
3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47376181
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
1-(2-chloro-4-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51074651
1-(4-fluoro-2-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51080192
1-(2-ethoxyphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812234
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(diethylamino)-4-methylpentyl]urea
CID 60569752

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea (CID 60569611) is 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea is COCC(C)NC(=O)Nc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea?
The InChIKey is HTOFGMBGRVRACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4/c1-8(7-18-2)15-13(17)16-10-6-12(20-4)11(19-3)5-9(10)14/h5-6,8H,7H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea?
1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea has a molecular weight of 347.21 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea is sourced from PubChem (CID 60569611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).