(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide

C20H18ClN3O4 — CID 108826042

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCC2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-26-17-7-6-14(8-16(17)21)24-20(25)13(9-22)10-23-11-15-12-27-18-4-2-3-5-19(18)28-15/h2-8,10,15,23H,11-12H2,1H3,(H,24,25)/b13-10-
InChIKeyBUUXCAQAILDSEG-RAXLEYEMSA-N
MW399.83 g/mol
LogP3.12
Rot. Bonds6

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (PubChem CID 108826042) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
PubChem CID108826042
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCC2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-26-17-7-6-14(8-16(17)21)24-20(25)13(9-22)10-23-11-15-12-27-18-4-2-3-5-19(18)28-15/h2-8,10,15,23H,11-12H2,1H3,(H,24,25)/b13-10-
InChIKeyBUUXCAQAILDSEG-RAXLEYEMSA-N
XLogP3.12
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
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)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108824550
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108825296
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816721
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (CID 108826042) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NCC2COc3ccccc3O2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The InChIKey is BUUXCAQAILDSEG-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-17-7-6-14(8-16(17)21)24-20(25)13(9-22)10-23-11-15-12-27-18-4-2-3-5-19(18)28-15/h2-8,10,15,23H,11-12H2,1H3,(H,24,25)/b13-10-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide has a molecular weight of 399.83 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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108826042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).