2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide

C13H15BrINO2 — CID 102808059

IUPAC2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H15BrINO2/c1-16(7-8-4-10(17)5-8)13(18)11-6-9(15)2-3-12(11)14/h2-3,6,8,10,17H,4-5,7H2,1H3
InChIKeyIFHYUMMNHMHNIT-UHFFFAOYSA-N
MW424.08 g/mol
LogP2.90
Rot. Bonds3

About 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide

2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide (PubChem CID 102808059) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
PubChem CID102808059
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H15BrINO2/c1-16(7-8-4-10(17)5-8)13(18)11-6-9(15)2-3-12(11)14/h2-3,6,8,10,17H,4-5,7H2,1H3
InChIKeyIFHYUMMNHMHNIT-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
2-bromo-N-cyclopropyl-N-(cyclopropylmethyl)-5-iodobenzamide
CID 113364301
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
CID 107031679
2-bromo-5-iodo-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 113363621
2-bromo-5-iodo-N-methyl-N-(4-methylcyclohexyl)benzamide
CID 114027530
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
CID 82771799
2-bromo-4-chloro-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
CID 114025196
2,4-dibromo-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 107940298
2-bromo-5-methoxy-N-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 79715879
2,4-dibromo-N-(cyclopropylmethyl)-N-methylbenzamide
CID 103882559
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-iodobenzamide
CID 102684421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The IUPAC name of 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide (CID 102808059) is 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide is CN(CC1CC(O)C1)C(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The InChIKey is IFHYUMMNHMHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c1-16(7-8-4-10(17)5-8)13(18)11-6-9(15)2-3-12(11)14/h2-3,6,8,10,17H,4-5,7H2,1H3.
What are the key properties of 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide?
2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide has a molecular weight of 424.08 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide is sourced from PubChem (CID 102808059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).