(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C19H17N3O3 — CID 108857985

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H17N3O3/c1-12-3-5-16(13(2)7-12)22-19(23)14(9-20)10-21-15-4-6-17-18(8-15)25-11-24-17/h3-8,10,21H,11H2,1-2H3,(H,22,23)/b14-10-
InChIKeyDLMBZQYOOOPSGB-UVTDQMKNSA-N
MW335.36 g/mol
LogP3.49
Rot. Bonds4

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

(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857985) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857985
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H17N3O3/c1-12-3-5-16(13(2)7-12)22-19(23)14(9-20)10-21-15-4-6-17-18(8-15)25-11-24-17/h3-8,10,21H,11H2,1-2H3,(H,22,23)/b14-10-
InChIKeyDLMBZQYOOOPSGB-UVTDQMKNSA-N
XLogP3.49
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857958
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108857888
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857985) is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is DLMBZQYOOOPSGB-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-3-5-16(13(2)7-12)22-19(23)14(9-20)10-21-15-4-6-17-18(8-15)25-11-24-17/h3-8,10,21H,11H2,1-2H3,(H,22,23)/b14-10-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 335.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).