N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C21H24N2O5 — CID 6906579

IUPACN-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(OCCC)c1
InChIInChI=1S/C21H24N2O5/c1-3-9-25-17-7-5-16(19(12-17)26-10-4-2)13-22-23-21(24)15-6-8-18-20(11-15)28-14-27-18/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,24)/b22-13+
InChIKeyUBNFTCYSAOCLNL-LPYMAVHISA-N
MW384.43 g/mol
LogP3.76
Rot. Bonds9

About N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6906579) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6906579
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(OCCC)c1
InChIInChI=1S/C21H24N2O5/c1-3-9-25-17-7-5-16(19(12-17)26-10-4-2)13-22-23-21(24)15-6-8-18-20(11-15)28-14-27-18/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,24)/b22-13+
InChIKeyUBNFTCYSAOCLNL-LPYMAVHISA-N
XLogP3.76
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6906579) is N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(OCCC)c1.
What is the InChIKey of N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UBNFTCYSAOCLNL-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-9-25-17-7-5-16(19(12-17)26-10-4-2)13-22-23-21(24)15-6-8-18-20(11-15)28-14-27-18/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6906579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).