(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide

C20H19N3O4 — CID 108841465

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
SMILESCOc1ccc(C)cc1N/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-13-3-5-17(25-2)16(7-13)22-11-15(9-21)20(24)23-10-14-4-6-18-19(8-14)27-12-26-18/h3-8,11,22H,10,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeyYULQQOQJAMBNGI-PTNGSMBKSA-N
MW365.39 g/mol
LogP2.87
Rot. Bonds6

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

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide (PubChem CID 108841465) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
PubChem CID108841465
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
SMILESCOc1ccc(C)cc1N/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-13-3-5-17(25-2)16(7-13)22-11-15(9-21)20(24)23-10-14-4-6-18-19(8-14)27-12-26-18/h3-8,11,22H,10,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeyYULQQOQJAMBNGI-PTNGSMBKSA-N
XLogP2.87
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.87
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)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(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
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(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-(pentylamino)prop-2-enamide
CID 108841508
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108834031
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846973

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide (CID 108841465) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide is COc1ccc(C)cc1N/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide?
The InChIKey is YULQQOQJAMBNGI-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-3-5-17(25-2)16(7-13)22-11-15(9-21)20(24)23-10-14-4-6-18-19(8-14)27-12-26-18/h3-8,11,22H,10,12H2,1-2H3,(H,23,24)/b15-11-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 2.87, 6 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-methoxy-5-methylanilino)prop-2-enamide is sourced from PubChem (CID 108841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).