N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C20H18N4O4 — CID 6218660

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4/c1-2-24-20(26)15-6-4-3-5-14(15)18(23-24)19(25)22-21-12-13-7-8-16-17(11-13)28-10-9-27-16/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)/b21-12-
InChIKeyLXEHZTJIJRRFQM-MTJSOVHGSA-N
MW378.39 g/mol
LogP1.95
Rot. Bonds4

About N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 6218660) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID6218660
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4/c1-2-24-20(26)15-6-4-3-5-14(15)18(23-24)19(25)22-21-12-13-7-8-16-17(11-13)28-10-9-27-16/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)/b21-12-
InChIKeyLXEHZTJIJRRFQM-MTJSOVHGSA-N
XLogP1.95
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4848661
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 6218660) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C\c2ccc3c(c2)OCCO3)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is LXEHZTJIJRRFQM-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-2-24-20(26)15-6-4-3-5-14(15)18(23-24)19(25)22-21-12-13-7-8-16-17(11-13)28-10-9-27-16/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)/b21-12-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 6218660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).