N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C24H32FN3O4 — CID 71906134

IUPACN-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc(CN(C)C)c(F)c2)C(C)C)c1
InChIInChI=1S/C24H32FN3O4/c1-15(2)22(27-23(29)18-10-19(31-5)12-20(11-18)32-6)24(30)26-13-16-7-8-17(14-28(3)4)21(25)9-16/h7-12,15,22H,13-14H2,1-6H3,(H,26,30)(H,27,29)
InChIKeyKMHJKOACIZBMKN-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.98
Rot. Bonds10

About N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 71906134) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID71906134
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC NameN-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc(CN(C)C)c(F)c2)C(C)C)c1
InChIInChI=1S/C24H32FN3O4/c1-15(2)22(27-23(29)18-10-19(31-5)12-20(11-18)32-6)24(30)26-13-16-7-8-17(14-28(3)4)21(25)9-16/h7-12,15,22H,13-14H2,1-6H3,(H,26,30)(H,27,29)
InChIKeyKMHJKOACIZBMKN-UHFFFAOYSA-N
XLogP2.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60590623
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925850
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60612832
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55980810
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60576358
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 71906134) is N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc(CN(C)C)c(F)c2)C(C)C)c1.
What is the InChIKey of N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is KMHJKOACIZBMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-15(2)22(27-23(29)18-10-19(31-5)12-20(11-18)32-6)24(30)26-13-16-7-8-17(14-28(3)4)21(25)9-16/h7-12,15,22H,13-14H2,1-6H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 71906134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).