3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide

C25H33N3O4 — CID 55980810

IUPAC3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccccc2N2CCCC2)C(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)19-13-20(31-3)15-21(14-19)32-4)25(30)26-16-18-9-5-6-10-22(18)28-11-7-8-12-28/h5-6,9-10,13-15,17,23H,7-8,11-12,16H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyZYVYOXLBOWVIOL-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.37
Rot. Bonds9

About 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide

3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 55980810) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
PubChem CID55980810
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccccc2N2CCCC2)C(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)19-13-20(31-3)15-21(14-19)32-4)25(30)26-16-18-9-5-6-10-22(18)28-11-7-8-12-28/h5-6,9-10,13-15,17,23H,7-8,11-12,16H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyZYVYOXLBOWVIOL-UHFFFAOYSA-N
XLogP3.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
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CID 40720884
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 31574700
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CID 17492145
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536
4-methoxy-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2713277
N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55338964
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2125179
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
(2R)-2-methoxy-2-phenyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 94866137
N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 71906134
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide (CID 55980810) is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccccc2N2CCCC2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is ZYVYOXLBOWVIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)19-13-20(31-3)15-21(14-19)32-4)25(30)26-16-18-9-5-6-10-22(18)28-11-7-8-12-28/h5-6,9-10,13-15,17,23H,7-8,11-12,16H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55980810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).