N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide

C14H17N3O4 — CID 21231511

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N3O4/c1-2-3-6-15-13(18)14(19)17-16-8-10-4-5-11-12(7-10)21-9-20-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)(H,17,19)/b16-8+
InChIKeyKROUHAYPBRCOHF-LZYBPNLTSA-N
MW291.31 g/mol
LogP0.78
Rot. Bonds5

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide (PubChem CID 21231511) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
PubChem CID21231511
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N3O4/c1-2-3-6-15-13(18)14(19)17-16-8-10-4-5-11-12(7-10)21-9-20-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)(H,17,19)/b16-8+
InChIKeyKROUHAYPBRCOHF-LZYBPNLTSA-N
XLogP0.78
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-butyl-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 137085164
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-hydroxyphenyl)butanamide
CID 4239183
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-ethylphenoxy)acetamide
CID 19182935

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide (CID 21231511) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide is CCCCNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide?
The InChIKey is KROUHAYPBRCOHF-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-3-6-15-13(18)14(19)17-16-8-10-4-5-11-12(7-10)21-9-20-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)(H,17,19)/b16-8+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide has a molecular weight of 291.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide is sourced from PubChem (CID 21231511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).