(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

C22H23N3O5 — CID 108841493

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C22H23N3O5/c1-3-27-18-8-6-17(10-21(18)28-4-2)24-13-16(11-23)22(26)25-12-15-5-7-19-20(9-15)30-14-29-19/h5-10,13,24H,3-4,12,14H2,1-2H3,(H,25,26)/b16-13-
InChIKeyMWPAKEQVWWXKEG-SSZFMOIBSA-N
MW409.44 g/mol
LogP3.35
Rot. Bonds9

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (PubChem CID 108841493) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
PubChem CID108841493
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C22H23N3O5/c1-3-27-18-8-6-17(10-21(18)28-4-2)24-13-16(11-23)22(26)25-12-15-5-7-19-20(9-15)30-14-29-19/h5-10,13,24H,3-4,12,14H2,1-2H3,(H,25,26)/b16-13-
InChIKeyMWPAKEQVWWXKEG-SSZFMOIBSA-N
XLogP3.35
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863388
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108841591
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108841706
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108841489
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (CID 108841493) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The InChIKey is MWPAKEQVWWXKEG-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-27-18-8-6-17(10-21(18)28-4-2)24-13-16(11-23)22(26)25-12-15-5-7-19-20(9-15)30-14-29-19/h5-10,13,24H,3-4,12,14H2,1-2H3,(H,25,26)/b16-13-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108841493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).