N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide

C22H27N3O4 — CID 16891553

IUPACN'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-28-18-9-10-20(29-2)19(15-18)24-22(27)21(26)23-12-11-16-5-7-17(8-6-16)25-13-3-4-14-25/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWIKAQXVOFLXBCK-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.60
Rot. Bonds7

About N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide

N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide (PubChem CID 16891553) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
PubChem CID16891553
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-28-18-9-10-20(29-2)19(15-18)24-22(27)21(26)23-12-11-16-5-7-17(8-6-16)25-13-3-4-14-25/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWIKAQXVOFLXBCK-UHFFFAOYSA-N
XLogP2.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The IUPAC name of N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide (CID 16891553) is N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The canonical SMILES for N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide is COc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
The InChIKey is WIKAQXVOFLXBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-18-9-10-20(29-2)19(15-18)24-22(27)21(26)23-12-11-16-5-7-17(8-6-16)25-13-3-4-14-25/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide?
N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide has a molecular weight of 397.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide is sourced from PubChem (CID 16891553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).