[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium

C21H27ClN3O3+ — CID 9168816

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-4-11-25(13-20(26)23-16-10-9-15(2)17(22)12-16)14-21(27)24-18-7-5-6-8-19(18)28-3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyUBINJQMBYWEAQU-UHFFFAOYSA-O
MW404.92 g/mol
LogP2.53
Rot. Bonds9

About [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium

[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium (PubChem CID 9168816) has the molecular formula C21H27ClN3O3+ and a molecular weight of 404.92 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
PubChem CID9168816
Molecular FormulaC21H27ClN3O3+
Molecular Weight404.92 g/mol
Exact Mass404.17
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-4-11-25(13-20(26)23-16-10-9-15(2)17(22)12-16)14-21(27)24-18-7-5-6-8-19(18)28-3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyUBINJQMBYWEAQU-UHFFFAOYSA-O
XLogP2.53
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)acetamide
CID 9080460
[2-(3,5-dimethylanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029684
(2R)-N-(3-chloro-4-methylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7731757
N-(3-chloro-4-methylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639864
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
N'-(5-chloro-2-methoxyphenyl)-N-(3-chloro-4-methylphenyl)propanediamide
CID 108955242
[2-(2,5-dichloroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029618
N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)acetamide
CID 9080426
[2-(cyclohexylamino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 9169067
3-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)propanamide
CID 18124058
N-(3-chloro-4-methylphenyl)-N'-(2-chlorophenyl)propanediamide
CID 108954873
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905153

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium (CID 9168816) is [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccccc1OC.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The InChIKey is UBINJQMBYWEAQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-11-25(13-20(26)23-16-10-9-15(2)17(22)12-16)14-21(27)24-18-7-5-6-8-19(18)28-3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium has a molecular weight of 404.92 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 9168816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).