3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide

C22H17N3O4 — CID 126798212

IUPAC3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H17N3O4/c26-21(10-8-15-7-9-18-19(12-15)29-14-28-18)24-17-5-3-4-16(13-17)22(27)25-20-6-1-2-11-23-20/h1-13H,14H2,(H,24,26)(H,23,25,27)
InChIKeyGLOQSHDEJIJTHT-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.71
Rot. Bonds5

About 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide (PubChem CID 126798212) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
PubChem CID126798212
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H17N3O4/c26-21(10-8-15-7-9-18-19(12-15)29-14-28-18)24-17-5-3-4-16(13-17)22(27)25-20-6-1-2-11-23-20/h1-13H,14H2,(H,24,26)(H,23,25,27)
InChIKeyGLOQSHDEJIJTHT-UHFFFAOYSA-N
XLogP3.71
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide (CID 126798212) is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1cccc(C(=O)Nc2ccccn2)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide?
The InChIKey is GLOQSHDEJIJTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-21(10-8-15-7-9-18-19(12-15)29-14-28-18)24-17-5-3-4-16(13-17)22(27)25-20-6-1-2-11-23-20/h1-13H,14H2,(H,24,26)(H,23,25,27).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide?
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide has a molecular weight of 387.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 126798212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).