N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide

C25H30N2O3 — CID 137469392

IUPACN-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCc2ccc3nc(CCC(C)COc4ccccc4)oc3c21
InChIInChI=1S/C25H30N2O3/c1-17(16-29-21-6-4-3-5-7-21)8-13-23-27-22-12-11-19-9-10-20(14-15-26-18(2)28)24(19)25(22)30-23/h3-7,11-12,17,20H,8-10,13-16H2,1-2H3,(H,26,28)
InChIKeyQIRFOBKXGSMGRW-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.03
Rot. Bonds9

About N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide

N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide (PubChem CID 137469392) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide
PubChem CID137469392
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCc2ccc3nc(CCC(C)COc4ccccc4)oc3c21
InChIInChI=1S/C25H30N2O3/c1-17(16-29-21-6-4-3-5-7-21)8-13-23-27-22-12-11-19-9-10-20(14-15-26-18(2)28)24(19)25(22)30-23/h3-7,11-12,17,20H,8-10,13-16H2,1-2H3,(H,26,28)
InChIKeyQIRFOBKXGSMGRW-UHFFFAOYSA-N
XLogP5.03
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide (CID 137469392) is N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide is CC(=O)NCCC1CCc2ccc3nc(CCC(C)COc4ccccc4)oc3c21.
What is the InChIKey of N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide?
The InChIKey is QIRFOBKXGSMGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17(16-29-21-6-4-3-5-7-21)8-13-23-27-22-12-11-19-9-10-20(14-15-26-18(2)28)24(19)25(22)30-23/h3-7,11-12,17,20H,8-10,13-16H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide?
N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methyl-4-phenoxybutyl)-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]acetamide is sourced from PubChem (CID 137469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).