N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide

C17H25NO3S2 — CID 51219100

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
SMILESCOc1ccc(CNC(=O)CCCCC2CCSS2)cc1OC
InChIInChI=1S/C17H25NO3S2/c1-20-15-8-7-13(11-16(15)21-2)12-18-17(19)6-4-3-5-14-9-10-22-23-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,18,19)
InChIKeyOPEYBMRBGNVQMR-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.03
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide

N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 51219100) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID51219100
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
SMILESCOc1ccc(CNC(=O)CCCCC2CCSS2)cc1OC
InChIInChI=1S/C17H25NO3S2/c1-20-15-8-7-13(11-16(15)21-2)12-18-17(19)6-4-3-5-14-9-10-22-23-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,18,19)
InChIKeyOPEYBMRBGNVQMR-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
5-[(3R)-dithiolan-3-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 97424666
3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide
CID 55859159
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
CID 155755599
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate
CID 89181254
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide (CID 51219100) is N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide is COc1ccc(CNC(=O)CCCCC2CCSS2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is OPEYBMRBGNVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-20-15-8-7-13(11-16(15)21-2)12-18-17(19)6-4-3-5-14-9-10-22-23-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,18,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 355.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 51219100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).