4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide

C21H23N3O4 — CID 8501398

IUPAC4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C21H23N3O4/c1-4-27-18-11-10-17(12-19(18)28-5-2)23-20(25)14-24(3)21(26)16-8-6-15(13-22)7-9-16/h6-12H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyBVXAUIDAXUKFAG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.07
Rot. Bonds8

About 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide

4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 8501398) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID8501398
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C21H23N3O4/c1-4-27-18-11-10-17(12-19(18)28-5-2)23-20(25)14-24(3)21(26)16-8-6-15(13-22)7-9-16/h6-12H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyBVXAUIDAXUKFAG-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 31186118
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 46628154
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 24818207
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,4-trimethylbenzamide
CID 31186182
2-bromo-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2475779
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,5-dimethylfuran-2-carboxamide
CID 2650227
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 43010376
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-4-(4-ethylphenyl)-N-methyl-4-oxobutanamide
CID 30808188
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylhexanamide
CID 43007494
2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
CID 67569255

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide (CID 8501398) is 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1OCC.
What is the InChIKey of 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is BVXAUIDAXUKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-27-18-11-10-17(12-19(18)28-5-2)23-20(25)14-24(3)21(26)16-8-6-15(13-22)7-9-16/h6-12H,4-5,14H2,1-3H3,(H,23,25).
What are the key properties of 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide?
4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 381.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 8501398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).