N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C22H23NO3 — CID 95131730

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2OCCc3ccccc32)c1
InChIInChI=1S/C22H23NO3/c1-22(2,25)12-10-16-6-5-8-18(14-16)21(24)23-15-20-19-9-4-3-7-17(19)11-13-26-20/h3-9,14,20,25H,11,13,15H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyUVNUUPDADRKVAV-HXUWFJFHSA-N
MW349.43 g/mol
LogP2.85
Rot. Bonds3

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 95131730) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID95131730
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2OCCc3ccccc32)c1
InChIInChI=1S/C22H23NO3/c1-22(2,25)12-10-16-6-5-8-18(14-16)21(24)23-15-20-19-9-4-3-7-17(19)11-13-26-20/h3-9,14,20,25H,11,13,15H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyUVNUUPDADRKVAV-HXUWFJFHSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
CID 95132328
3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
CID 99974339
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99930525
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 45201581
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 50961798
3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide
CID 118773890
3-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106276945
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 95131730) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2OCCc3ccccc32)c1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is UVNUUPDADRKVAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2,25)12-10-16-6-5-8-18(14-16)21(24)23-15-20-19-9-4-3-7-17(19)11-13-26-20/h3-9,14,20,25H,11,13,15H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 349.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 95131730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).