N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide

C21H22BrClN2O3 — CID 55997964

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H22BrClN2O3/c1-25(14-19(26)24-18-8-3-2-7-17(18)22)20(27)21(9-11-28-12-10-21)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyBWPCJGPOMNKGCQ-UHFFFAOYSA-N
MW465.78 g/mol
LogP4.25
Rot. Bonds5

About N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide (PubChem CID 55997964) has the molecular formula C21H22BrClN2O3 and a molecular weight of 465.78 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide
PubChem CID55997964
Molecular FormulaC21H22BrClN2O3
Molecular Weight465.78 g/mol
Exact Mass464.05
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H22BrClN2O3/c1-25(14-19(26)24-18-8-3-2-7-17(18)22)20(27)21(9-11-28-12-10-21)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyBWPCJGPOMNKGCQ-UHFFFAOYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 55997965
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 55997836
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 31971501
1-(3-chlorophenyl)-N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 56523181
N-[2-(2-bromoanilino)-2-oxoethyl]-2,2-dichloro-N,1-dimethylcyclopropane-1-carboxamide
CID 46563598
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenyloxane-4-carboxamide
CID 55666606
N-(3-amino-2,2-dimethylpropyl)-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide;hydrochloride
CID 119656558
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 56523257
N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 55997190
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
CID 134022471
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide
CID 120783894
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783893

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide (CID 55997964) is N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide is CN(CC(=O)Nc1ccccc1Br)C(=O)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide?
The InChIKey is BWPCJGPOMNKGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O3/c1-25(14-19(26)24-18-8-3-2-7-17(18)22)20(27)21(9-11-28-12-10-21)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide has a molecular weight of 465.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide is sourced from PubChem (CID 55997964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).