N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C21H23BrN2O4 — CID 55951465

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23BrN2O4/c1-12-18-15(25)10-21(2,3)11-16(18)28-19(12)20(27)23-9-8-17(26)24-14-6-4-13(22)5-7-14/h4-7H,8-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyJSBCTKYORISUQO-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.26
Rot. Bonds5

About N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55951465) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55951465
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23BrN2O4/c1-12-18-15(25)10-21(2,3)11-16(18)28-19(12)20(27)23-9-8-17(26)24-14-6-4-13(22)5-7-14/h4-7H,8-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyJSBCTKYORISUQO-UHFFFAOYSA-N
XLogP4.26
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
N-[2-(ethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 87000720
N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 19245313
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 7372164
N-[3-(4-bromoanilino)-3-oxopropyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 55952733
N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 111115986
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 55951068

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55951465) is N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JSBCTKYORISUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-12-18-15(25)10-21(2,3)11-16(18)28-19(12)20(27)23-9-8-17(26)24-14-6-4-13(22)5-7-14/h4-7H,8-11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55951465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).