N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide

C20H17N3O4 — CID 123983952

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide
SMILES[H]/N=C/C(=O)C=Cc1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H17N3O4/c21-12-17(24)7-3-14-1-5-16(6-2-14)20(25)23-22-13-15-4-8-18-19(11-15)27-10-9-26-18/h1-8,11-13,21H,9-10H2,(H,23,25)/b7-3?,21-12+,22-13?
InChIKeyATENEFPRQPPTQB-MREZKOIESA-N
MW363.37 g/mol
LogP2.45
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide (PubChem CID 123983952) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide
PubChem CID123983952
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide
SMILES[H]/N=C/C(=O)C=Cc1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H17N3O4/c21-12-17(24)7-3-14-1-5-16(6-2-14)20(25)23-22-13-15-4-8-18-19(11-15)27-10-9-26-18/h1-8,11-13,21H,9-10H2,(H,23,25)/b7-3?,21-12+,22-13?
InChIKeyATENEFPRQPPTQB-MREZKOIESA-N
XLogP2.45
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-1,3-benzodioxole-5-carboxamide
CID 2592818
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6892831
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide (CID 123983952) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide is [H]/N=C/C(=O)C=Cc1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide?
The InChIKey is ATENEFPRQPPTQB-MREZKOIESA-N. The full InChI is InChI=1S/C20H17N3O4/c21-12-17(24)7-3-14-1-5-16(6-2-14)20(25)23-22-13-15-4-8-18-19(11-15)27-10-9-26-18/h1-8,11-13,21H,9-10H2,(H,23,25)/b7-3?,21-12+,22-13?.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide has a molecular weight of 363.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide is sourced from PubChem (CID 123983952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).