(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide

C21H20N2O4 — CID 126245570

IUPAC(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(/C#N)C(=O)NCCCc1ccccc1)OCO2
InChIInChI=1S/C21H20N2O4/c1-25-18-12-20-19(26-14-27-20)11-16(18)10-17(13-22)21(24)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,8-9,14H2,1H3,(H,23,24)/b17-10-
InChIKeyPTMMJCJZTNYSIH-YVLHZVERSA-N
MW364.40 g/mol
LogP3.08
Rot. Bonds7

About (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126245570) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126245570
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(/C#N)C(=O)NCCCc1ccccc1)OCO2
InChIInChI=1S/C21H20N2O4/c1-25-18-12-20-19(26-14-27-20)11-16(18)10-17(13-22)21(24)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,8-9,14H2,1H3,(H,23,24)/b17-10-
InChIKeyPTMMJCJZTNYSIH-YVLHZVERSA-N
XLogP3.08
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide (CID 126245570) is (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide is COc1cc2c(cc1/C=C(/C#N)C(=O)NCCCc1ccccc1)OCO2.
What is the InChIKey of (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is PTMMJCJZTNYSIH-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-18-12-20-19(26-14-27-20)11-16(18)10-17(13-22)21(24)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,8-9,14H2,1H3,(H,23,24)/b17-10-.
What are the key properties of (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126245570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).