4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide

C25H31N3O3 — CID 47014219

IUPAC4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide
SMILESCC(=O)NCCc1ccc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H31N3O3/c1-18(29)26-14-11-19-7-9-20(10-8-19)24(30)27-22-17-25(12-15-28(2)16-13-25)31-23-6-4-3-5-21(22)23/h3-10,22H,11-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXNBLSGIVHBWNPB-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.08
Rot. Bonds5

About 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide

4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide (PubChem CID 47014219) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide.

Molecular Properties

Compound Name4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide
PubChem CID47014219
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide
SMILESCC(=O)NCCc1ccc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H31N3O3/c1-18(29)26-14-11-19-7-9-20(10-8-19)24(30)27-22-17-25(12-15-28(2)16-13-25)31-23-6-4-3-5-21(22)23/h3-10,22H,11-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXNBLSGIVHBWNPB-UHFFFAOYSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide?
The IUPAC name of 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide (CID 47014219) is 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide.
What is the SMILES notation for 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide?
The canonical SMILES for 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide is CC(=O)NCCc1ccc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide?
The InChIKey is XNBLSGIVHBWNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(29)26-14-11-19-7-9-20(10-8-19)24(30)27-22-17-25(12-15-28(2)16-13-25)31-23-6-4-3-5-21(22)23/h3-10,22H,11-17H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide?
4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide has a molecular weight of 421.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide is sourced from PubChem (CID 47014219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).