N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C22H27FN2O4 — CID 4260266

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C22H27FN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyOMEKOWKOUHHFLB-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.96
Rot. Bonds9

About N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 4260266) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID4260266
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C22H27FN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyOMEKOWKOUHHFLB-UHFFFAOYSA-N
XLogP2.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 7612295
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-fluoro-N-[(2R)-1-(2-methoxy-5-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2521734

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 4260266) is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is COc1ccc(CCNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is OMEKOWKOUHHFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-14(2)20(25-21(26)16-7-5-6-8-17(16)23)22(27)24-12-11-15-9-10-18(28-3)19(13-15)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 402.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 4260266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).