methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate

C22H22FN3O3 — CID 8846540

IUPACmethyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN(C)CC(=O)Nc2cccc(F)c2)nc2ccccc2c1C
InChIInChI=1S/C22H22FN3O3/c1-14-17-9-4-5-10-18(17)25-19(21(14)22(28)29-3)12-26(2)13-20(27)24-16-8-6-7-15(23)11-16/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyCJEAKSUQRQEALQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate

methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 8846540) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID8846540
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namemethyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN(C)CC(=O)Nc2cccc(F)c2)nc2ccccc2c1C
InChIInChI=1S/C22H22FN3O3/c1-14-17-9-4-5-10-18(17)25-19(21(14)22(28)29-3)12-26(2)13-20(27)24-16-8-6-7-15(23)11-16/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyCJEAKSUQRQEALQ-UHFFFAOYSA-N
XLogP3.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 38510345
methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2658664
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2714145
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl-methylamino]acetamide
CID 8847354
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]-4-phenylquinoline-3-carboxylate
CID 8910715
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8909173
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62013067
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate (CID 8846540) is methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate is COC(=O)c1c(CN(C)CC(=O)Nc2cccc(F)c2)nc2ccccc2c1C.
What is the InChIKey of methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is CJEAKSUQRQEALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-17-9-4-5-10-18(17)25-19(21(14)22(28)29-3)12-26(2)13-20(27)24-16-8-6-7-15(23)11-16/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate?
methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8846540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).