N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide

C26H36N2O4 — CID 19838169

IUPACN'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(C(C)(C)CNC(=O)CCCCC(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C26H36N2O4/c1-26(2,21-14-15-22(31-3)23(18-21)32-4)19-28-25(30)13-9-8-12-24(29)27-17-16-20-10-6-5-7-11-20/h5-7,10-11,14-15,18H,8-9,12-13,16-17,19H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyYIYLHTQOSHEDOU-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.02
Rot. Bonds13

About N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide

N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide (PubChem CID 19838169) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide
PubChem CID19838169
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(C(C)(C)CNC(=O)CCCCC(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C26H36N2O4/c1-26(2,21-14-15-22(31-3)23(18-21)32-4)19-28-25(30)13-9-8-12-24(29)27-17-16-20-10-6-5-7-11-20/h5-7,10-11,14-15,18H,8-9,12-13,16-17,19H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyYIYLHTQOSHEDOU-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.02
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-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenoxyacetamide
CID 110442244
3-(2-aminophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propanamide;hydrochloride
CID 120610551
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591873
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 19838083
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 110443382
5-(tert-butylsulfonylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 20629413
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide (CID 19838169) is N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide is COc1ccc(C(C)(C)CNC(=O)CCCCC(=O)NCCc2ccccc2)cc1OC.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide?
The InChIKey is YIYLHTQOSHEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-26(2,21-14-15-22(31-3)23(18-21)32-4)19-28-25(30)13-9-8-12-24(29)27-17-16-20-10-6-5-7-11-20/h5-7,10-11,14-15,18H,8-9,12-13,16-17,19H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide?
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide has a molecular weight of 440.58 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N-(2-phenylethyl)hexanediamide is sourced from PubChem (CID 19838169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).