2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H23N3O4 — CID 113180877

IUPAC2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C(C)=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)13-22)14-21(26)23-10-9-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,14H2,1-3H3,(H,23,26)
InChIKeyZYXZHULKFUGSBG-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.29
Rot. Bonds8

About 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 113180877) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID113180877
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C(C)=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)13-22)14-21(26)23-10-9-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,14H2,1-3H3,(H,23,26)
InChIKeyZYXZHULKFUGSBG-UHFFFAOYSA-N
XLogP2.29
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(N-acetyl-3-cyanoanilino)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113064241
2-[N-acetyl-4-(dimethylamino)anilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113176699
2-(N-acetyl-2,4,6-trimethylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113169973
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113064357
2-(N-acetyl-3-cyanoanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 113180958
methyl 3-[acetyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176237
2-(N-acetyl-3-chloro-4-methoxyanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113172682
2-(N-acetyl-3,4-dimethylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113168283
2-(N-acetylanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113167110
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
2-(N-acetyl-3,4-dimethoxyanilino)-N-(2-methoxyethyl)acetamide
CID 113174824

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 113180877) is 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN(C(C)=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ZYXZHULKFUGSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)24(18-6-4-5-17(11-18)13-22)14-21(26)23-10-9-16-7-8-19(27-2)20(12-16)28-3/h4-8,11-12H,9-10,14H2,1-3H3,(H,23,26).
What are the key properties of 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 381.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 113180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).