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

C20H19N3O4 — CID 108847551

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O4/c1-13(14-3-6-17(25-2)7-4-14)23-20(24)15(10-21)11-22-16-5-8-18-19(9-16)27-12-26-18/h3-9,11,13,22H,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeySYTDYJCKCUKBTO-PTNGSMBKSA-N
MW365.39 g/mol
LogP3.12
Rot. Bonds6

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

(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847551) 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-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847551
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O4/c1-13(14-3-6-17(25-2)7-4-14)23-20(24)15(10-21)11-22-16-5-8-18-19(9-16)27-12-26-18/h3-9,11,13,22H,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeySYTDYJCKCUKBTO-PTNGSMBKSA-N
XLogP3.12
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 ≤ 53.12
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)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839027
(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846973
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108847551) is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is SYTDYJCKCUKBTO-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13(14-3-6-17(25-2)7-4-14)23-20(24)15(10-21)11-22-16-5-8-18-19(9-16)27-12-26-18/h3-9,11,13,22H,12H2,1-2H3,(H,23,24)/b15-11-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 3.12, 6 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-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).