N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide

C18H18N2O3 — CID 3442120

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
SMILESCCC(C(=O)NN=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-15(14-6-4-3-5-7-14)18(21)20-19-11-13-8-9-16-17(10-13)23-12-22-16/h3-11,15H,2,12H2,1H3,(H,20,21)
InChIKeyJYIFPICQBQTQJV-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.06
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide (PubChem CID 3442120) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
PubChem CID3442120
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
SMILESCCC(C(=O)NN=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-15(14-6-4-3-5-7-14)18(21)20-19-11-13-8-9-16-17(10-13)23-12-22-16/h3-11,15H,2,12H2,1H3,(H,20,21)
InChIKeyJYIFPICQBQTQJV-UHFFFAOYSA-N
XLogP3.06
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.06
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

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
CID 6989351
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-ethylphenoxy)acetamide
CID 19182935
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 98155518
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylbutanamide
CID 5058487
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide (CID 3442120) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide is CCC(C(=O)NN=Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide?
The InChIKey is JYIFPICQBQTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-15(14-6-4-3-5-7-14)18(21)20-19-11-13-8-9-16-17(10-13)23-12-22-16/h3-11,15H,2,12H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide has a molecular weight of 310.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide is sourced from PubChem (CID 3442120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).