N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide

C22H34N2O4 — CID 3968433

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NC2CCCC(C)C2C)cc1OC
InChIInChI=1S/C22H34N2O4/c1-15-6-5-7-18(16(15)2)24-22(26)11-10-21(25)23-13-12-17-8-9-19(27-3)20(14-17)28-4/h8-9,14-16,18H,5-7,10-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyAZQZSSIWTWBXEQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide (PubChem CID 3968433) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide
PubChem CID3968433
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NC2CCCC(C)C2C)cc1OC
InChIInChI=1S/C22H34N2O4/c1-15-6-5-7-18(16(15)2)24-22(26)11-10-21(25)23-13-12-17-8-9-19(27-3)20(14-17)28-4/h8-9,14-16,18H,5-7,10-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyAZQZSSIWTWBXEQ-UHFFFAOYSA-N
XLogP3.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide (CID 3968433) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide is COc1ccc(CCNC(=O)CCC(=O)NC2CCCC(C)C2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide?
The InChIKey is AZQZSSIWTWBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-15-6-5-7-18(16(15)2)24-22(26)11-10-21(25)23-13-12-17-8-9-19(27-3)20(14-17)28-4/h8-9,14-16,18H,5-7,10-13H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide has a molecular weight of 390.52 g/mol, XLogP of 3.08, 9 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)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide is sourced from PubChem (CID 3968433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).