4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid

C26H38N2O6 — CID 69065089

IUPAC4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid
SMILESCCN(C(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1)C1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N2O2.C2H2O4/c1-2-26(22-9-3-4-10-22)24(27)19-11-13-23(14-12-19)28-16-6-15-25-17-20-7-5-8-21(20)18-25;3-1(4)2(5)6/h11-14,20-22H,2-10,15-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyUIRCDFLJNNDWAG-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.75
Rot. Bonds8

About 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid (PubChem CID 69065089) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid.

Molecular Properties

Compound Name4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid
PubChem CID69065089
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid
SMILESCCN(C(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1)C1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N2O2.C2H2O4/c1-2-26(22-9-3-4-10-22)24(27)19-11-13-23(14-12-19)28-16-6-15-25-17-20-7-5-8-21(20)18-25;3-1(4)2(5)6/h11-14,20-22H,2-10,15-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyUIRCDFLJNNDWAG-UHFFFAOYSA-N
XLogP3.75
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070712
4-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethoxy]-N,N-diethylbenzamide
CID 77252633
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-2-methoxyacetamide
CID 69062946
N-cyclopentyl-N-ethyl-4-(phenoxymethyl)benzamide
CID 55587210
N-[4-[3-(3-azabicyclo[3.2.0]heptan-3-yl)propoxy]phenyl]propanamide
CID 123608780
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid?
The IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid (CID 69065089) is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid.
What is the SMILES notation for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid?
The canonical SMILES for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid is CCN(C(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1)C1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid?
The InChIKey is UIRCDFLJNNDWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2.C2H2O4/c1-2-26(22-9-3-4-10-22)24(27)19-11-13-23(14-12-19)28-16-6-15-25-17-20-7-5-8-21(20)18-25;3-1(4)2(5)6/h11-14,20-22H,2-10,15-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid?
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid has a molecular weight of 474.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-cyclopentyl-N-ethylbenzamide;oxalic acid is sourced from PubChem (CID 69065089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).