(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide

C21H21N3O4 — CID 108841413

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O4/c1-26-18-5-2-15(3-6-18)8-9-23-13-17(11-22)21(25)24-12-16-4-7-19-20(10-16)28-14-27-19/h2-7,10,13,23H,8-9,12,14H2,1H3,(H,24,25)/b17-13-
InChIKeyNVCFUKMUQMGYKB-LGMDPLHJSA-N
MW379.42 g/mol
LogP2.28
Rot. Bonds8

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108841413) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108841413
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O4/c1-26-18-5-2-15(3-6-18)8-9-23-13-17(11-22)21(25)24-12-16-4-7-19-20(10-16)28-14-27-19/h2-7,10,13,23H,8-9,12,14H2,1H3,(H,24,25)/b17-13-
InChIKeyNVCFUKMUQMGYKB-LGMDPLHJSA-N
XLogP2.28
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839027
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108841696
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108863313
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide (CID 108841413) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide is COc1ccc(CCN/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is NVCFUKMUQMGYKB-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-18-5-2-15(3-6-18)8-9-23-13-17(11-22)21(25)24-12-16-4-7-19-20(10-16)28-14-27-19/h2-7,10,13,23H,8-9,12,14H2,1H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 379.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108841413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).