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

C27H30N2O5 — CID 3605106

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O5/c1-32-24-13-8-20(18-25(24)33-2)16-17-28-26(30)14-15-27(31)29-22-9-11-23(12-10-22)34-19-21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQINMLLLNNZJLAN-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.36
Rot. Bonds12

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide (PubChem CID 3605106) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide
PubChem CID3605106
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O5/c1-32-24-13-8-20(18-25(24)33-2)16-17-28-26(30)14-15-27(31)29-22-9-11-23(12-10-22)34-19-21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQINMLLLNNZJLAN-UHFFFAOYSA-N
XLogP4.36
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide (CID 3605106) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide is COc1ccc(CCNC(=O)CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide?
The InChIKey is QINMLLLNNZJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-32-24-13-8-20(18-25(24)33-2)16-17-28-26(30)14-15-27(31)29-22-9-11-23(12-10-22)34-19-21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide has a molecular weight of 462.55 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-phenylmethoxyphenyl)butanediamide is sourced from PubChem (CID 3605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).