1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C15H19BrN2O3 — CID 115446980

IUPAC1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(NC(=O)NCC2(C(=O)O)CCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-10(2)12(11(16)7-9)18-14(21)17-8-15(13(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIAFPYOVQHIZLOF-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.44
Rot. Bonds4

About 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446980) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446980
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(NC(=O)NCC2(C(=O)O)CCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-10(2)12(11(16)7-9)18-14(21)17-8-15(13(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIAFPYOVQHIZLOF-UHFFFAOYSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
CID 103816632
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(4-acetylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445330

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446980) is 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is Cc1cc(C)c(NC(=O)NCC2(C(=O)O)CCC2)c(Br)c1.
What is the InChIKey of 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IAFPYOVQHIZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-6-10(2)12(11(16)7-9)18-14(21)17-8-15(13(19)20)4-3-5-15/h6-7H,3-5,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).