[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium

C16H22ClN4O2+ — CID 8692666

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-4-21(5-2)16(23)11-20(3)10-15(22)19-13-7-6-12(9-18)14(17)8-13/h6-8H,4-5,10-11H2,1-3H3,(H,19,22)/p+1
InChIKeyYRESGXQMWZWIMY-UHFFFAOYSA-O
MW337.83 g/mol
LogP0.53
Rot. Bonds7

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium (PubChem CID 8692666) has the molecular formula C16H22ClN4O2+ and a molecular weight of 337.83 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
PubChem CID8692666
Molecular FormulaC16H22ClN4O2+
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-4-21(5-2)16(23)11-20(3)10-15(22)19-13-7-6-12(9-18)14(17)8-13/h6-8H,4-5,10-11H2,1-3H3,(H,19,22)/p+1
InChIKeyYRESGXQMWZWIMY-UHFFFAOYSA-O
XLogP0.53
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylazanium
CID 8018484
[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
CID 8692624
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
[2-(diethylamino)-2-oxoethyl]-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8692370
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798
N-(3-chloro-4-cyanophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877420
2-[butyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 60689275
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium (CID 8692666) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium is CCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The InChIKey is YRESGXQMWZWIMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN4O2/c1-4-21(5-2)16(23)11-20(3)10-15(22)19-13-7-6-12(9-18)14(17)8-13/h6-8H,4-5,10-11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium has a molecular weight of 337.83 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8692666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).