N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide

C21H22N4O3 — CID 97414188

IUPACN'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H22N4O3/c1-25(2)18(14-7-8-19-15(11-14)9-10-28-19)13-23-20(26)21(27)24-17-6-4-3-5-16(17)12-22/h3-8,11,18H,9-10,13H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyHVIDALZOMZTRJI-GOSISDBHSA-N
MW378.43 g/mol
LogP1.85
Rot. Bonds5

About N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide

N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide (PubChem CID 97414188) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
PubChem CID97414188
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H22N4O3/c1-25(2)18(14-7-8-19-15(11-14)9-10-28-19)13-23-20(26)21(27)24-17-6-4-3-5-16(17)12-22/h3-8,11,18H,9-10,13H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyHVIDALZOMZTRJI-GOSISDBHSA-N
XLogP1.85
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 90558183
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 90558176
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 71798214
N'-cyclopropyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 90558113
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3,3-diphenylpropanamide
CID 90557996
N'-(2-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 71803499
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide
CID 90557936
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]furan-2-carboxamide
CID 121126923
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]furan-3-carboxamide
CID 71798196
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea
CID 90558202
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3-methylphenyl)urea
CID 90558199
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide
CID 90557945

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide (CID 97414188) is N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide is CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)CCO2.
What is the InChIKey of N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The InChIKey is HVIDALZOMZTRJI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25(2)18(14-7-8-19-15(11-14)9-10-28-19)13-23-20(26)21(27)24-17-6-4-3-5-16(17)12-22/h3-8,11,18H,9-10,13H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide has a molecular weight of 378.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 97414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).