2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide

C22H28ClN3O4 — CID 2112863

IUPAC2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C22H28ClN3O4/c1-5-29-19-11-10-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-8-17(23)15(18)3/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyAPHLVKFOANNNDN-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.95
Rot. Bonds10

About 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide

2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide (PubChem CID 2112863) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
PubChem CID2112863
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C22H28ClN3O4/c1-5-29-19-11-10-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-8-17(23)15(18)3/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyAPHLVKFOANNNDN-UHFFFAOYSA-N
XLogP3.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658528
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2658580
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2658282
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(3,4-diethoxyphenyl)acetamide
CID 27122687
N-(3-chloro-2-methylphenyl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692061
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
N-(3-chloro-2-methylphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955086
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9288005
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,5-diethoxyphenyl)acetamide
CID 38508447
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 43010376
2-(2,6-dichlorophenyl)sulfanyl-N-(3,4-diethoxyphenyl)acetamide
CID 7466998
(E)-3-(2-chlorophenyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438905

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide (CID 2112863) is 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(Cl)c2C)cc1OCC.
What is the InChIKey of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The InChIKey is APHLVKFOANNNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-5-29-19-11-10-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-8-17(23)15(18)3/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide has a molecular weight of 433.94 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide is sourced from PubChem (CID 2112863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).