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

C19H14N2O4 — CID 71803149

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H14N2O4/c20-12-14-4-3-5-15(10-14)19(22)21-8-1-2-9-23-16-6-7-17-18(11-16)25-13-24-17/h3-7,10-11H,8-9,13H2,(H,21,22)
InChIKeyMPGBKJHMZQYPEK-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.10
Rot. Bonds4

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

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide (PubChem CID 71803149) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
PubChem CID71803149
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H14N2O4/c20-12-14-4-3-5-15(10-14)19(22)21-8-1-2-9-23-16-6-7-17-18(11-16)25-13-24-17/h3-7,10-11H,8-9,13H2,(H,21,22)
InChIKeyMPGBKJHMZQYPEK-UHFFFAOYSA-N
XLogP2.10
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.10
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]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
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-ethoxyacetamide
CID 71803096
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816
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]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
CID 90576329

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide (CID 71803149) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide?
The InChIKey is MPGBKJHMZQYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c20-12-14-4-3-5-15(10-14)19(22)21-8-1-2-9-23-16-6-7-17-18(11-16)25-13-24-17/h3-7,10-11H,8-9,13H2,(H,21,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide has a molecular weight of 334.33 g/mol, XLogP of 2.10, 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]-3-cyanobenzamide is sourced from PubChem (CID 71803149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).