benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate

C20H19NO4 — CID 170462709

IUPACbenzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2c(c1)OCCO2)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-20(25-15-17-7-2-1-3-8-17)21-11-5-4-6-16-9-10-18-19(14-16)24-13-12-23-18/h1-3,7-10,14H,5,11-13,15H2,(H,21,22)
InChIKeyVOAMCPPNDXCEGG-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.13
Rot. Bonds4

About benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate

benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate (PubChem CID 170462709) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
PubChem CID170462709
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2c(c1)OCCO2)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-20(25-15-17-7-2-1-3-8-17)21-11-5-4-6-16-9-10-18-19(14-16)24-13-12-23-18/h1-3,7-10,14H,5,11-13,15H2,(H,21,22)
InChIKeyVOAMCPPNDXCEGG-UHFFFAOYSA-N
XLogP3.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate (CID 170462709) is benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc2c(c1)OCCO2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate?
The InChIKey is VOAMCPPNDXCEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-20(25-15-17-7-2-1-3-8-17)21-11-5-4-6-16-9-10-18-19(14-16)24-13-12-23-18/h1-3,7-10,14H,5,11-13,15H2,(H,21,22).
What are the key properties of benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate?
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).