2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide

C21H24N2O3 — CID 126150748

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)Cc1ccc2c(c1)OCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-14(16-6-8-17(9-7-16)21(2,3)4)22-23-20(24)12-15-5-10-18-19(11-15)26-13-25-18/h5-11H,12-13H2,1-4H3,(H,23,24)/b22-14-
InChIKeyJWJWLUDIEMNMHF-HMAPJEAMSA-N
MW352.43 g/mol
LogP3.80
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide (PubChem CID 126150748) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
PubChem CID126150748
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)Cc1ccc2c(c1)OCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3/c1-14(16-6-8-17(9-7-16)21(2,3)4)22-23-20(24)12-15-5-10-18-19(11-15)26-13-25-18/h5-11H,12-13H2,1-4H3,(H,23,24)/b22-14-
InChIKeyJWJWLUDIEMNMHF-HMAPJEAMSA-N
XLogP3.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.80
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

2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143871
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-tert-butylbenzenesulfonamide
CID 25237449
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
N-[2-oxo-2-[2-[1-(4-phenylphenyl)ethylidene]hydrazinyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 4556639
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide (CID 126150748) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)Cc1ccc2c(c1)OCO2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The InChIKey is JWJWLUDIEMNMHF-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(16-6-8-17(9-7-16)21(2,3)4)22-23-20(24)12-15-5-10-18-19(11-15)26-13-25-18/h5-11H,12-13H2,1-4H3,(H,23,24)/b22-14-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 126150748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).