N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H22N4O4 — CID 5333620

IUPACN-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N4O4/c1-24(2)16-6-3-14(4-7-16)12-22-23-19(25)13-21-20(26)15-5-8-17-18(11-15)28-10-9-27-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,26)(H,23,25)/b22-12+
InChIKeyMVEIJBMIAFNBJV-WSDLNYQXSA-N
MW382.42 g/mol
LogP1.40
Rot. Bonds6

About N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 5333620) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID5333620
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N4O4/c1-24(2)16-6-3-14(4-7-16)12-22-23-19(25)13-21-20(26)15-5-8-17-18(11-15)28-10-9-27-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,26)(H,23,25)/b22-12+
InChIKeyMVEIJBMIAFNBJV-WSDLNYQXSA-N
XLogP1.40
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 8001903
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CID 6895803
2-{4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazin-1-yl}-N-(4-ethoxyphenyl)acetamide
CID 3241777
N-[2-[2-[(E)-(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135521543
N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 880491
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1-methyl-2-phenyl-eth-(E)-ylidene-hydrazinocarbonylmethyl]-amide
CID 9609192
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CID 9621499
N-[(4-Dimethylaminophenyl)methylideneamino]-3,4,5-trimethoxy-benzamide
CID 285812
N-(2-anilino-2-oxoethyl)-3,4-dimethoxybenzamide
CID 2232874
N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2969854
N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996537
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161520

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 5333620) is N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MVEIJBMIAFNBJV-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-24(2)16-6-3-14(4-7-16)12-22-23-19(25)13-21-20(26)15-5-8-17-18(11-15)28-10-9-27-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,26)(H,23,25)/b22-12+.
What are the key properties of N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 5333620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).