N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide

C13H13NO3 — CID 103708735

IUPACN-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
SMILESC#CCCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-2-3-4-7-14-13(15)10-5-6-11-12(8-10)17-9-16-11/h1,5-6,8H,3-4,7,9H2,(H,14,15)
InChIKeyFGZYHVLVTCEQDV-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.56
Rot. Bonds4

About N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide

N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide (PubChem CID 103708735) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
PubChem CID103708735
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
SMILESC#CCCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-2-3-4-7-14-13(15)10-5-6-11-12(8-10)17-9-16-11/h1,5-6,8H,3-4,7,9H2,(H,14,15)
InChIKeyFGZYHVLVTCEQDV-UHFFFAOYSA-N
XLogP1.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
CID 175600146
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide (CID 103708735) is N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide is C#CCCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is FGZYHVLVTCEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-3-4-7-14-13(15)10-5-6-11-12(8-10)17-9-16-11/h1,5-6,8H,3-4,7,9H2,(H,14,15).
What are the key properties of N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide?
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103708735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).