3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide

C23H29BrN2O4 — CID 31177545

IUPAC3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C23H29BrN2O4/c1-7-8-30-22-18(24)11-17(12-19(22)29-6)23(28)26(5)13-20(27)25-21-15(3)9-14(2)10-16(21)4/h9-12H,7-8,13H2,1-6H3,(H,25,27)
InChIKeyIXROUWJNAAWGNN-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.88
Rot. Bonds8

About 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide

3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide (PubChem CID 31177545) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide
PubChem CID31177545
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C23H29BrN2O4/c1-7-8-30-22-18(24)11-17(12-19(22)29-6)23(28)26(5)13-20(27)25-21-15(3)9-14(2)10-16(21)4/h9-12H,7-8,13H2,1-6H3,(H,25,27)
InChIKeyIXROUWJNAAWGNN-UHFFFAOYSA-N
XLogP4.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 7974245
3-bromo-N-(3,5-dimethylphenyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 55918241
3-chloro-5-methoxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-propoxybenzamide
CID 9493504
3-bromo-5-methoxy-N-methyl-N-(2-phenoxyethyl)-4-propoxybenzamide
CID 55344036
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
2-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783988
6-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridine-3-carboxamide
CID 27016019
2-[(3-bromo-5-methoxy-4-propoxybenzoyl)-cyclopropylamino]acetic acid
CID 119194756
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-N-ethyl-5-methoxy-N-(2-methylprop-2-enyl)-4-propoxybenzamide
CID 78800180
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
3-bromo-N-(3,4-dimethylphenyl)-5-methoxy-4-propoxybenzamide
CID 5030458

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide (CID 31177545) is 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide?
The InChIKey is IXROUWJNAAWGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-7-8-30-22-18(24)11-17(12-19(22)29-6)23(28)26(5)13-20(27)25-21-15(3)9-14(2)10-16(21)4/h9-12H,7-8,13H2,1-6H3,(H,25,27).
What are the key properties of 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide?
3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide has a molecular weight of 477.40 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-propoxybenzamide is sourced from PubChem (CID 31177545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).