N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide

C20H22N2O4 — CID 6888950

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-14(2)26-17-7-3-15(4-8-17)6-10-20(23)22-21-12-16-5-9-18-19(11-16)25-13-24-18/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H,22,23)/b21-12+
InChIKeyCGTWFVUJEJSJMZ-CIAFOILYSA-N
MW354.41 g/mol
LogP3.29
Rot. Bonds7

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide (PubChem CID 6888950) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide
PubChem CID6888950
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-14(2)26-17-7-3-15(4-8-17)6-10-20(23)22-21-12-16-5-9-18-19(11-16)25-13-24-18/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H,22,23)/b21-12+
InChIKeyCGTWFVUJEJSJMZ-CIAFOILYSA-N
XLogP3.29
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N'-[(Z)-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methylidene]acetohydrazide
CID 25237262
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide
CID 5340310
N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-(3,4-dihydroxyphenyl)propanehydrazide
CID 9625295
2'-(1,3-Benzodioxol-5-ylmethylene)-2-methoxybenzohydrazide
CID 9651842
N'-[(1E,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]-2-hydroxy-2-phenylacetohydrazide
CID 9677901
N'-{(E)-[3-ethoxy-4-(propan-2-yloxy)phenyl]methylidene}cyclopropanecarbohydrazide
CID 25237184
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
CID 6864753
N'-(3,4-dimethoxybenzylidene)-2-phenylcyclopropanecarbohydrazide
CID 9661142

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide (CID 6888950) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide is CC(C)Oc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide?
The InChIKey is CGTWFVUJEJSJMZ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(2)26-17-7-3-15(4-8-17)6-10-20(23)22-21-12-16-5-9-18-19(11-16)25-13-24-18/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H,22,23)/b21-12+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide has a molecular weight of 354.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-propan-2-yloxyphenyl)propanamide is sourced from PubChem (CID 6888950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).