(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate

C19H19NO4 — CID 2728136

IUPAC(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)15-7-5-14(6-8-15)18(21)24-20-11-13-4-9-16-17(10-13)23-12-22-16/h4-11H,12H2,1-3H3
InChIKeyODRUJRGUCNDTGA-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.90
Rot. Bonds3

About (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate

(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate (PubChem CID 2728136) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
PubChem CID2728136
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)15-7-5-14(6-8-15)18(21)24-20-11-13-4-9-16-17(10-13)23-12-22-16/h4-11H,12H2,1-3H3
InChIKeyODRUJRGUCNDTGA-UHFFFAOYSA-N
XLogP3.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate?
The IUPAC name of (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate (CID 2728136) is (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate.
What is the SMILES notation for (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate?
The canonical SMILES for (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate?
The InChIKey is ODRUJRGUCNDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2,3)15-7-5-14(6-8-15)18(21)24-20-11-13-4-9-16-17(10-13)23-12-22-16/h4-11H,12H2,1-3H3.
What are the key properties of (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate?
(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate is sourced from PubChem (CID 2728136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).