[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride

C22H28Cl2N4O3 — CID 88780494

IUPAC[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride
SMILESCN(C(=O)C[N+](C)(C)CCCNC(=O)c1ccccc1C=O)c1ccc(N)cc1Cl.[Cl-]
InChIInChI=1S/C22H27ClN4O3.ClH/c1-26(20-10-9-17(24)13-19(20)23)21(29)14-27(2,3)12-6-11-25-22(30)18-8-5-4-7-16(18)15-28;/h4-5,7-10,13,15H,6,11-12,14,24H2,1-3H3;1H
InChIKeyZHUNGDOQEMMNLJ-UHFFFAOYSA-N
MW467.40 g/mol
LogP-0.40
Rot. Bonds9

About [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride

[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride (PubChem CID 88780494) has the molecular formula C22H28Cl2N4O3 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride
PubChem CID88780494
Molecular FormulaC22H28Cl2N4O3
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride
SMILESCN(C(=O)C[N+](C)(C)CCCNC(=O)c1ccccc1C=O)c1ccc(N)cc1Cl.[Cl-]
InChIInChI=1S/C22H27ClN4O3.ClH/c1-26(20-10-9-17(24)13-19(20)23)21(29)14-27(2,3)12-6-11-25-22(30)18-8-5-4-7-16(18)15-28;/h4-5,7-10,13,15H,6,11-12,14,24H2,1-3H3;1H
InChIKeyZHUNGDOQEMMNLJ-UHFFFAOYSA-N
XLogP-0.40
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 89104422
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
4-amino-2-chloro-N-(3-hydroxypropyl)benzamide
CID 43167675
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
CID 138399033
5-amino-2-(dimethylamino)-N-hexylbenzamide
CID 61112107
4-amino-2-chloro-N-(2-pyrazol-1-ylethyl)benzamide
CID 54951477
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
4-amino-2-chloro-N-(3-methylsulfanylbutyl)benzamide
CID 115739020
4-amino-2-chloro-N-[2-[ethyl(2-oxoethyl)amino]-2-oxoethyl]benzamide
CID 88985152
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride?
The IUPAC name of [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride (CID 88780494) is [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride.
What is the SMILES notation for [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride?
The canonical SMILES for [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride is CN(C(=O)C[N+](C)(C)CCCNC(=O)c1ccccc1C=O)c1ccc(N)cc1Cl.[Cl-].
What is the InChIKey of [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride?
The InChIKey is ZHUNGDOQEMMNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3.ClH/c1-26(20-10-9-17(24)13-19(20)23)21(29)14-27(2,3)12-6-11-25-22(30)18-8-5-4-7-16(18)15-28;/h4-5,7-10,13,15H,6,11-12,14,24H2,1-3H3;1H.
What are the key properties of [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride?
[2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride has a molecular weight of 467.40 g/mol, XLogP of -0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-2-chloro-N-methylanilino)-2-oxoethyl]-[3-[(2-formylbenzoyl)amino]propyl]-dimethylazanium chloride is sourced from PubChem (CID 88780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).