N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C21H19N3O6 — CID 3678696

IUPACN-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC#CCOc1ccc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H19N3O6/c1-3-8-28-16-6-4-14(9-18(16)27-2)11-23-24-20(25)12-22-21(26)15-5-7-17-19(10-15)30-13-29-17/h1,4-7,9-11H,8,12-13H2,2H3,(H,22,26)(H,24,25)
InChIKeyBSHOLLNAKDFULP-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.32
Rot. Bonds8

About N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3678696) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3678696
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC#CCOc1ccc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H19N3O6/c1-3-8-28-16-6-4-14(9-18(16)27-2)11-23-24-20(25)12-22-21(26)15-5-7-17-19(10-15)30-13-29-17/h1,4-7,9-11H,8,12-13H2,2H3,(H,22,26)(H,24,25)
InChIKeyBSHOLLNAKDFULP-UHFFFAOYSA-N
XLogP1.32
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 6080791
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6250613
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3678696) is N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is C#CCOc1ccc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BSHOLLNAKDFULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-3-8-28-16-6-4-14(9-18(16)27-2)11-23-24-20(25)12-22-21(26)15-5-7-17-19(10-15)30-13-29-17/h1,4-7,9-11H,8,12-13H2,2H3,(H,22,26)(H,24,25).
What are the key properties of N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).