[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C16H23ClN3O4+ — CID 8905153

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-4-20(10-15(22)19-16(23)24-5-2)9-14(21)18-12-7-6-11(3)13(17)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,21)(H,19,22,23)/p+1
InChIKeyVNCXEEJVASDMSJ-UHFFFAOYSA-O
MW356.83 g/mol
LogP0.76
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8905153) has the molecular formula C16H23ClN3O4+ and a molecular weight of 356.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8905153
Molecular FormulaC16H23ClN3O4+
Molecular Weight356.83 g/mol
Exact Mass356.14
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-4-20(10-15(22)19-16(23)24-5-2)9-14(21)18-12-7-6-11(3)13(17)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,21)(H,19,22,23)/p+1
InChIKeyVNCXEEJVASDMSJ-UHFFFAOYSA-O
XLogP0.76
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904864
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799716
[2-(4-butylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905371
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8905347
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905068
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 9168816
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904824
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
4-amino-N-(3-chloro-4-methylphenyl)pentanamide;hydrochloride
CID 120558654
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049037

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8905153) is [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is VNCXEEJVASDMSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClN3O4/c1-4-20(10-15(22)19-16(23)24-5-2)9-14(21)18-12-7-6-11(3)13(17)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,18,21)(H,19,22,23)/p+1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 356.83 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8905153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).