4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide

C20H22N2O3 — CID 2643480

IUPAC4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)16-7-5-15(6-8-16)19(23)22-21-13-14-4-9-17-18(12-14)25-11-10-24-17/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
InChIKeyHLCRXZGDFXWLQZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.52
Rot. Bonds3

About 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide

4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide (PubChem CID 2643480) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
PubChem CID2643480
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)16-7-5-15(6-8-16)19(23)22-21-13-14-4-9-17-18(12-14)25-11-10-24-17/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
InChIKeyHLCRXZGDFXWLQZ-UHFFFAOYSA-N
XLogP3.52
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
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
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-imino-3-oxobut-1-enyl)benzamide
CID 123983952
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The IUPAC name of 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide (CID 2643480) is 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide is CC(C)(C)c1ccc(C(=O)NN=Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The InChIKey is HLCRXZGDFXWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)16-7-5-15(6-8-16)19(23)22-21-13-14-4-9-17-18(12-14)25-11-10-24-17/h4-9,12-13H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide has a molecular weight of 338.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide is sourced from PubChem (CID 2643480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).