3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide

C20H20N2O5 — CID 2788119

IUPAC3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O5/c1-13-7-14(2)9-16(8-13)25-11-20(24)22-21-19(23)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyDPKVGGLOKXMQOI-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.27
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide

3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 2788119) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID2788119
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O5/c1-13-7-14(2)9-16(8-13)25-11-20(24)22-21-19(23)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyDPKVGGLOKXMQOI-UHFFFAOYSA-N
XLogP2.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 35801423
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide
CID 9472049
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
(E)-3-(2-bromophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9470661
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-methylbut-2-enehydrazide
CID 47102488
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-(1,3-benzodioxol-5-yl)-N-diazenylprop-2-enamide
CID 136602077

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide (CID 2788119) is 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)C=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is DPKVGGLOKXMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13-7-14(2)9-16(8-13)25-11-20(24)22-21-19(23)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide?
3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 368.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 2788119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).