N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide

C22H19N3O4 — CID 71803075

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H19N3O4/c26-22(18-5-3-17(4-6-18)14-25-11-10-23-15-25)24-9-1-2-12-27-19-7-8-20-21(13-19)29-16-28-20/h3-8,10-11,13,15H,9,12,14,16H2,(H,24,26)
InChIKeyQVUXPWFLSGOKDB-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.47
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 71803075) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID71803075
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H19N3O4/c26-22(18-5-3-17(4-6-18)14-25-11-10-23-15-25)24-9-1-2-12-27-19-7-8-20-21(13-19)29-16-28-20/h3-8,10-11,13,15H,9,12,14,16H2,(H,24,26)
InChIKeyQVUXPWFLSGOKDB-UHFFFAOYSA-N
XLogP2.47
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide (CID 71803075) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide is O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is QVUXPWFLSGOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-22(18-5-3-17(4-6-18)14-25-11-10-23-15-25)24-9-1-2-12-27-19-7-8-20-21(13-19)29-16-28-20/h3-8,10-11,13,15H,9,12,14,16H2,(H,24,26).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 389.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 71803075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).