N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide

C18H17NO5 — CID 71803128

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C18H17NO5/c1-12-9-15(13(2)24-12)18(20)19-7-3-4-8-21-14-5-6-16-17(10-14)23-11-22-16/h5-6,9-10H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyRIHAVMWFXPZERD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.44
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 71803128) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID71803128
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C18H17NO5/c1-12-9-15(13(2)24-12)18(20)19-7-3-4-8-21-14-5-6-16-17(10-14)23-11-22-16/h5-6,9-10H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyRIHAVMWFXPZERD-UHFFFAOYSA-N
XLogP2.44
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90576179
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
CID 90576293
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
CID 71803062
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide (CID 71803128) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is RIHAVMWFXPZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12-9-15(13(2)24-12)18(20)19-7-3-4-8-21-14-5-6-16-17(10-14)23-11-22-16/h5-6,9-10H,7-8,11H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 71803128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).