[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C21H26N3O5+ — CID 9222883

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)15-5-7-16(8-6-15)22-19(25)13-24(2)14-20(26)23-17-9-11-18(28-3)12-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26)/p+1
InChIKeyPPBHOTXREXKGQJ-UHFFFAOYSA-O
MW400.46 g/mol
LogP0.96
Rot. Bonds9

About [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9222883) has the molecular formula C21H26N3O5+ and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9222883
Molecular FormulaC21H26N3O5+
Molecular Weight400.46 g/mol
Exact Mass400.19
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)15-5-7-16(8-6-15)22-19(25)13-24(2)14-20(26)23-17-9-11-18(28-3)12-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26)/p+1
InChIKeyPPBHOTXREXKGQJ-UHFFFAOYSA-O
XLogP0.96
TPSA98.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
[2-(diethylamino)-2-oxoethyl]-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8692370
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
CID 8588118
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805336
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711432
[2-(4-butylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658341
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891
(4-ethoxyphenyl)methyl-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 8799417

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9222883) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is CCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is PPBHOTXREXKGQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O5/c1-4-29-21(27)15-5-7-16(8-6-15)22-19(25)13-24(2)14-20(26)23-17-9-11-18(28-3)12-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 400.46 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9222883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).