N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide

C14H15BrN2O2 — CID 115183261

IUPACN-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2(C#N)CCC2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c1-17(13(18)14(9-16)6-3-7-14)10-4-5-12(19-2)11(15)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWFGLDQIDEWADOE-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.11
Rot. Bonds3

About N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide

N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide (PubChem CID 115183261) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
PubChem CID115183261
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC NameN-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2(C#N)CCC2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c1-17(13(18)14(9-16)6-3-7-14)10-4-5-12(19-2)11(15)8-10/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWFGLDQIDEWADOE-UHFFFAOYSA-N
XLogP3.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183289
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
3-cyano-N-(3-fluoro-4-methoxyphenyl)-N-methyloxetane-3-carboxamide
CID 115184634
1-cyano-N-(2-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
CID 61461787
1-cyano-N-methyl-N-naphthalen-2-ylcyclopropane-1-carboxamide
CID 115181540
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
1-cyano-N-(2,5-difluoro-4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115181527
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199
N-(3-bromo-4-methoxyphenyl)-N-methyl-2-pyrrolidin-3-ylacetamide
CID 115160313
1-cyano-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 78994979
N-(3-fluoro-4-methoxyphenyl)-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115183989
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
CID 115184554

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide (CID 115183261) is N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide is COc1ccc(N(C)C(=O)C2(C#N)CCC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide?
The InChIKey is WFGLDQIDEWADOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-17(13(18)14(9-16)6-3-7-14)10-4-5-12(19-2)11(15)8-10/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide?
N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 115183261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).