N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

C24H31FN2O4 — CID 19838083

IUPACN'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1cc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc(F)c1OC
InChIInChI=1S/C24H31FN2O4/c1-30-21-17-19(16-20(25)24(21)31-2)13-15-27-23(29)11-7-6-10-22(28)26-14-12-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,10-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyFWWGFRAXROEEBV-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.42
Rot. Bonds13

About N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (PubChem CID 19838083) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.

Molecular Properties

Compound NameN'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
PubChem CID19838083
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC NameN'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1cc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc(F)c1OC
InChIInChI=1S/C24H31FN2O4/c1-30-21-17-19(16-20(25)24(21)31-2)13-15-27-23(29)11-7-6-10-22(28)26-14-12-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,10-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyFWWGFRAXROEEBV-UHFFFAOYSA-N
XLogP3.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
2-(2-fluorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095667
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
N'-[2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-3,4-dimethoxyphenyl]ethyl]-N-(2-phenylethyl)hexanediamide
CID 23043900
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
N'-[2-(3,4-dimethoxy-2-phenylsulfanylphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 19838103
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide
CID 19838169
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The IUPAC name of N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (CID 19838083) is N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.
What is the SMILES notation for N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The canonical SMILES for N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is COc1cc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc(F)c1OC.
What is the InChIKey of N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The InChIKey is FWWGFRAXROEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-30-21-17-19(16-20(25)24(21)31-2)13-15-27-23(29)11-7-6-10-22(28)26-14-12-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,10-15H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide has a molecular weight of 430.52 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is sourced from PubChem (CID 19838083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).