N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

C30H36N2O4S — CID 19838103

IUPACN'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)c(Sc2ccccc2)c1OC
InChIInChI=1S/C30H36N2O4S/c1-35-26-18-17-24(30(29(26)36-2)37-25-13-7-4-8-14-25)20-22-32-28(34)16-10-9-15-27(33)31-21-19-23-11-5-3-6-12-23/h3-8,11-14,17-18H,9-10,15-16,19-22H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyGMFQDXPMWHNOJV-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.43
Rot. Bonds15

About N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (PubChem CID 19838103) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
PubChem CID19838103
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC NameN'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)c(Sc2ccccc2)c1OC
InChIInChI=1S/C30H36N2O4S/c1-35-26-18-17-24(30(29(26)36-2)37-25-13-7-4-8-14-25)20-22-32-28(34)16-10-9-15-27(33)31-21-19-23-11-5-3-6-12-23/h3-8,11-14,17-18H,9-10,15-16,19-22H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyGMFQDXPMWHNOJV-UHFFFAOYSA-N
XLogP5.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-3,4-dimethoxyphenyl]ethyl]-N-(2-phenylethyl)hexanediamide
CID 23043900
N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 19838083
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430
N-[2-(4-methoxynaphthalen-1-yl)ethyl]butanamide
CID 163994355
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide
CID 19838169
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
N-[2-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylpropanamide
CID 110602465

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The IUPAC name of N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (CID 19838103) is N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The canonical SMILES for N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)c(Sc2ccccc2)c1OC.
What is the InChIKey of N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The InChIKey is GMFQDXPMWHNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-35-26-18-17-24(30(29(26)36-2)37-25-13-7-4-8-14-25)20-22-32-28(34)16-10-9-15-27(33)31-21-19-23-11-5-3-6-12-23/h3-8,11-14,17-18H,9-10,15-16,19-22H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide has a molecular weight of 520.70 g/mol, XLogP of 5.43, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is sourced from PubChem (CID 19838103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).