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

C20H19N3O4 — CID 108839027

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O4/c1-25-17-5-2-14(3-6-17)8-9-22-20(24)15(11-21)12-23-16-4-7-18-19(10-16)27-13-26-18/h2-7,10,12,23H,8-9,13H2,1H3,(H,22,24)/b15-12-
InChIKeyBRRVLXXXAQJQCJ-QINSGFPZSA-N
MW365.39 g/mol
LogP2.60
Rot. Bonds7

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

(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108839027) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108839027
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O4/c1-25-17-5-2-14(3-6-17)8-9-22-20(24)15(11-21)12-23-16-4-7-18-19(10-16)27-13-26-18/h2-7,10,12,23H,8-9,13H2,1H3,(H,22,24)/b15-12-
InChIKeyBRRVLXXXAQJQCJ-QINSGFPZSA-N
XLogP2.60
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839068
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-2-cyano-3-(naphthalen-2-ylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835248
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108839027) is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is BRRVLXXXAQJQCJ-QINSGFPZSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-25-17-5-2-14(3-6-17)8-9-22-20(24)15(11-21)12-23-16-4-7-18-19(10-16)27-13-26-18/h2-7,10,12,23H,8-9,13H2,1H3,(H,22,24)/b15-12-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108839027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).