N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide

C18H18N2O4 — CID 6876987

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-22-15-6-2-13(3-7-15)5-9-18(21)20-19-11-14-4-8-16-17(10-14)24-12-23-16/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21)/b19-11+
InChIKeyIQYUCVYWKDFGNY-YBFXNURJSA-N
MW326.35 g/mol
LogP2.51
Rot. Bonds6

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide (PubChem CID 6876987) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide
PubChem CID6876987
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-22-15-6-2-13(3-7-15)5-9-18(21)20-19-11-14-4-8-16-17(10-14)24-12-23-16/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21)/b19-11+
InChIKeyIQYUCVYWKDFGNY-YBFXNURJSA-N
XLogP2.51
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide (CID 6876987) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide?
The InChIKey is IQYUCVYWKDFGNY-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-22-15-6-2-13(3-7-15)5-9-18(21)20-19-11-14-4-8-16-17(10-14)24-12-23-16/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21)/b19-11+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)propanamide has a molecular weight of 326.35 g/mol, XLogP of 2.51, 6 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-methoxyphenyl)propanamide is sourced from PubChem (CID 6876987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).