(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide

C20H19N5O3 — CID 122307398

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(-n2cccc2)nn1
InChIInChI=1S/C20H19N5O3/c26-20(8-4-15-3-5-16-17(13-15)28-14-27-16)22-10-9-21-18-6-7-19(24-23-18)25-11-1-2-12-25/h1-8,11-13H,9-10,14H2,(H,21,23)(H,22,26)/b8-4+
InChIKeyJCUDHMMQFBTLOM-XBXARRHUSA-N
MW377.40 g/mol
LogP2.24
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide (PubChem CID 122307398) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
PubChem CID122307398
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(-n2cccc2)nn1
InChIInChI=1S/C20H19N5O3/c26-20(8-4-15-3-5-16-17(13-15)28-14-27-16)22-10-9-21-18-6-7-19(24-23-18)25-11-1-2-12-25/h1-8,11-13H,9-10,14H2,(H,21,23)(H,22,26)/b8-4+
InChIKeyJCUDHMMQFBTLOM-XBXARRHUSA-N
XLogP2.24
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71960490
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288831
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide (CID 122307398) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(-n2cccc2)nn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The InChIKey is JCUDHMMQFBTLOM-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-20(8-4-15-3-5-16-17(13-15)28-14-27-16)22-10-9-21-18-6-7-19(24-23-18)25-11-1-2-12-25/h1-8,11-13H,9-10,14H2,(H,21,23)(H,22,26)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide has a molecular weight of 377.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122307398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).