(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C18H13Cl2N3O3 — CID 108825066

IUPAC(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N3O3/c19-13-2-1-3-14(17(13)20)23-18(24)12(7-21)9-22-8-11-4-5-15-16(6-11)26-10-25-15/h1-6,9,22H,8,10H2,(H,23,24)/b12-9-
InChIKeyLJLIIAORENDOQM-XFXZXTDPSA-N
MW390.23 g/mol
LogP3.86
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 108825066) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID108825066
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N3O3/c19-13-2-1-3-14(17(13)20)23-18(24)12(7-21)9-22-8-11-4-5-15-16(6-11)26-10-25-15/h1-6,9,22H,8,10H2,(H,23,24)/b12-9-
InChIKeyLJLIIAORENDOQM-XFXZXTDPSA-N
XLogP3.86
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.86
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)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
(Z)-N-(4-amino-2-chlorophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108859341
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827303
(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108817982
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826184
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822457
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108825296
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534725
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824388

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 108825066) is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is LJLIIAORENDOQM-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c19-13-2-1-3-14(17(13)20)23-18(24)12(7-21)9-22-8-11-4-5-15-16(6-11)26-10-25-15/h1-6,9,22H,8,10H2,(H,23,24)/b12-9-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 390.23 g/mol, XLogP of 3.86, 5 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-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).