N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C21H21N3O5 — CID 123835974

IUPACN-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=C(C)c2coc3ccccc23)cc1OC
InChIInChI=1S/C21H21N3O5/c1-13(16-12-29-17-7-5-4-6-15(16)17)23-24-20(25)11-22-21(26)14-8-9-18(27-2)19(10-14)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySLYGYBCEQMBJFP-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.72
Rot. Bonds7

About N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 123835974) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID123835974
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=C(C)c2coc3ccccc23)cc1OC
InChIInChI=1S/C21H21N3O5/c1-13(16-12-29-17-7-5-4-6-15(16)17)23-24-20(25)11-22-21(26)14-8-9-18(27-2)19(10-14)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySLYGYBCEQMBJFP-UHFFFAOYSA-N
XLogP2.72
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
3,4-dimethoxy-N-[2-oxo-2-[(2E)-2-(1-quinolin-4-ylethylidene)hydrazinyl]ethyl]benzamide
CID 90061604
N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6322344
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580105
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
3,4-dimethoxy-N-[2-[2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 15945783
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135733837
N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 26005805
N-[2-[(2Z)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580060

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 123835974) is N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)NN=C(C)c2coc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is SLYGYBCEQMBJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(16-12-29-17-7-5-4-6-15(16)17)23-24-20(25)11-22-21(26)14-8-9-18(27-2)19(10-14)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 395.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 123835974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).