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

C25H31FN2O4 — CID 60615466

IUPACN-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCC2(c3ccc(F)cc3)CCC2)C(C)C)c1
InChIInChI=1S/C25H31FN2O4/c1-16(2)22(28-23(29)17-12-20(31-3)14-21(13-17)32-4)24(30)27-15-25(10-5-11-25)18-6-8-19(26)9-7-18/h6-9,12-14,16,22H,5,10-11,15H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyLPGVVBCCAVDBMK-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.84
Rot. Bonds9

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

N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 60615466) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID60615466
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC NameN-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCC2(c3ccc(F)cc3)CCC2)C(C)C)c1
InChIInChI=1S/C25H31FN2O4/c1-16(2)22(28-23(29)17-12-20(31-3)14-21(13-17)32-4)24(30)27-15-25(10-5-11-25)18-6-8-19(26)9-7-18/h6-9,12-14,16,22H,5,10-11,15H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyLPGVVBCCAVDBMK-UHFFFAOYSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(1-phenylcyclobutyl)methylamino]butan-2-yl]benzamide
CID 17492145
tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78902805
N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]-2-methylpropanamide
CID 110478485
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-piperidin-3-ylethylamino)butan-2-yl]benzamide
CID 119558164
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119513287
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 42266064
4-fluoro-N-[1-[[4-(methoxymethyl)piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 120891910
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4,5-trimethoxybenzamide
CID 42265991
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 60615466) is N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCC2(c3ccc(F)cc3)CCC2)C(C)C)c1.
What is the InChIKey of N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is LPGVVBCCAVDBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-16(2)22(28-23(29)17-12-20(31-3)14-21(13-17)32-4)24(30)27-15-25(10-5-11-25)18-6-8-19(26)9-7-18/h6-9,12-14,16,22H,5,10-11,15H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 442.53 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 60615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).