methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium

C22H28N3O4+ — CID 8588118

IUPACmethyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-13-29-22(28)17-7-11-19(12-8-17)24-21(27)15-25(3)14-20(26)23-18-9-5-16(2)6-10-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyXKOFTDWXOPETEN-UHFFFAOYSA-O
MW398.48 g/mol
LogP1.65
Rot. Bonds9

About methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium

methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium (PubChem CID 8588118) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
PubChem CID8588118
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Namemethyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-13-29-22(28)17-7-11-19(12-8-17)24-21(27)15-25(3)14-20(26)23-18-9-5-16(2)6-10-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyXKOFTDWXOPETEN-UHFFFAOYSA-O
XLogP1.65
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium with MolForge

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Related Compounds

propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805336
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
propyl 4-[(3-methoxy-3-methylbutanoyl)amino]benzoate
CID 103021711
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium?
The IUPAC name of methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium (CID 8588118) is methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium.
What is the SMILES notation for methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium?
The canonical SMILES for methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium is CCCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium?
The InChIKey is XKOFTDWXOPETEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-4-13-29-22(28)17-7-11-19(12-8-17)24-21(27)15-25(3)14-20(26)23-18-9-5-16(2)6-10-18/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium?
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium has a molecular weight of 398.48 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium is sourced from PubChem (CID 8588118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).