2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

C16H24ClN2O3+ — CID 8818865

IUPAC2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESC=C(Cl)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H23ClN2O3/c1-5-21-14-8-7-13(9-15(14)22-6-2)18-16(20)11-19(4)10-12(3)17/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,18,20)/p+1
InChIKeyKFGKBWXVKLALJY-UHFFFAOYSA-O
MW327.83 g/mol
LogP1.69
Rot. Bonds9

About 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8818865) has the molecular formula C16H24ClN2O3+ and a molecular weight of 327.83 g/mol. Its IUPAC name is 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8818865
Molecular FormulaC16H24ClN2O3+
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESC=C(Cl)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H23ClN2O3/c1-5-21-14-8-7-13(9-15(14)22-6-2)18-16(20)11-19(4)10-12(3)17/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,18,20)/p+1
InChIKeyKFGKBWXVKLALJY-UHFFFAOYSA-O
XLogP1.69
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8819024
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049982
N-(3,4-diethoxyphenyl)acetamide
CID 13120229

Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (CID 8818865) is 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is C=C(Cl)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is KFGKBWXVKLALJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClN2O3/c1-5-21-14-8-7-13(9-15(14)22-6-2)18-16(20)11-19(4)10-12(3)17/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,18,20)/p+1.
What are the key properties of 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 327.83 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8818865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).