N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide

C22H24BrN3O4 — CID 46531936

IUPACN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H24BrN3O4/c1-14-11-16(23)8-9-18(14)25-20(27)13-26(2)22(29)15-5-3-6-17(12-15)24-21(28)19-7-4-10-30-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyKTNJSEQECNBRBD-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.59
Rot. Bonds6

About N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 46531936) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID46531936
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC NameN-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H24BrN3O4/c1-14-11-16(23)8-9-18(14)25-20(27)13-26(2)22(29)15-5-3-6-17(12-15)24-21(28)19-7-4-10-30-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyKTNJSEQECNBRBD-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94108693
N-[4-(4-bromo-2-methylanilino)phenyl]oxolane-2-carboxamide
CID 112989098
N-[3-[2-(methanesulfonamido)ethyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 75463883
N-[3-[methyl-[(3-methyl-4-pyridinyl)methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 56758407
(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 35745859
(2S)-N-[3-[furan-2-ylmethyl(methyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94020588
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
CID 97247026
N-[3-[(3-amino-4-methylpentyl)-methylcarbamoyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119661064
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-[3-[ethyl-(2-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42891560
N-[3-[(4-cyanophenyl)methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134004304
(2R)-N-[3-[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94489977

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide (CID 46531936) is N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is KTNJSEQECNBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4/c1-14-11-16(23)8-9-18(14)25-20(27)13-26(2)22(29)15-5-3-6-17(12-15)24-21(28)19-7-4-10-30-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 46531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).