N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide

C25H26N2O4 — CID 38917009

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
SMILESCCCc1cc(=O)oc2cc(OCC(=O)N(CCC#N)c3ccc(C)c(C)c3)ccc12
InChIInChI=1S/C25H26N2O4/c1-4-6-19-14-25(29)31-23-15-21(9-10-22(19)23)30-16-24(28)27(12-5-11-26)20-8-7-17(2)18(3)13-20/h7-10,13-15H,4-6,12,16H2,1-3H3
InChIKeyWRJBOQGVLMCSSG-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.69
Rot. Bonds8

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide (PubChem CID 38917009) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
PubChem CID38917009
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
SMILESCCCc1cc(=O)oc2cc(OCC(=O)N(CCC#N)c3ccc(C)c(C)c3)ccc12
InChIInChI=1S/C25H26N2O4/c1-4-6-19-14-25(29)31-23-15-21(9-10-22(19)23)30-16-24(28)27(12-5-11-26)20-8-7-17(2)18(3)13-20/h7-10,13-15H,4-6,12,16H2,1-3H3
InChIKeyWRJBOQGVLMCSSG-UHFFFAOYSA-N
XLogP4.69
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide (CID 38917009) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide is CCCc1cc(=O)oc2cc(OCC(=O)N(CCC#N)c3ccc(C)c(C)c3)ccc12.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?
The InChIKey is WRJBOQGVLMCSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-6-19-14-25(29)31-23-15-21(9-10-22(19)23)30-16-24(28)27(12-5-11-26)20-8-7-17(2)18(3)13-20/h7-10,13-15H,4-6,12,16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide has a molecular weight of 418.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 38917009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).