4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide

C21H25NO3 — CID 90635191

IUPAC4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NCC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-12-24-19-10-8-16(9-11-19)21(23)22-14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,2-3,12-15H2,1H3,(H,22,23)
InChIKeyUFCDXOQKWWRYFB-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds7

About 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide

4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide (PubChem CID 90635191) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
PubChem CID90635191
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NCC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-12-24-19-10-8-16(9-11-19)21(23)22-14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,2-3,12-15H2,1H3,(H,22,23)
InChIKeyUFCDXOQKWWRYFB-UHFFFAOYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-butoxybenzamide
CID 51960739
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
4-butoxy-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757640
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 90635244
2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
CID 90635233
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412206
2-[(4-heptoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4950696

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide?
The IUPAC name of 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide (CID 90635191) is 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide?
The canonical SMILES for 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide is CCCCOc1ccc(C(=O)NCC2Cc3ccccc3CO2)cc1.
What is the InChIKey of 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide?
The InChIKey is UFCDXOQKWWRYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-3-12-24-19-10-8-16(9-11-19)21(23)22-14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,2-3,12-15H2,1H3,(H,22,23).
What are the key properties of 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide?
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide has a molecular weight of 339.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide is sourced from PubChem (CID 90635191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).