N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

C25H32N2O3 — CID 11963439

IUPACN-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H32N2O3/c1-29-16-7-6-14-25(18-27-24(28)19-9-8-15-26-17-19)20-10-2-4-12-22(20)30-23-13-5-3-11-21(23)25/h2-5,10-13,19,26H,6-9,14-18H2,1H3,(H,27,28)
InChIKeyDRGBEZGEYKBZRH-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.01
Rot. Bonds8

About N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (PubChem CID 11963439) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
PubChem CID11963439
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H32N2O3/c1-29-16-7-6-14-25(18-27-24(28)19-9-8-15-26-17-19)20-10-2-4-12-22(20)30-23-13-5-3-11-21(23)25/h2-5,10-13,19,26H,6-9,14-18H2,1H3,(H,27,28)
InChIKeyDRGBEZGEYKBZRH-UHFFFAOYSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (CID 11963439) is N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The InChIKey is DRGBEZGEYKBZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-29-16-7-6-14-25(18-27-24(28)19-9-8-15-26-17-19)20-10-2-4-12-22(20)30-23-13-5-3-11-21(23)25/h2-5,10-13,19,26H,6-9,14-18H2,1H3,(H,27,28).
What are the key properties of N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 11963439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).