2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine

C24H31ClN2O — CID 77476311

IUPAC2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
SMILESClc1ccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C24H31ClN2O/c25-21-8-6-20(7-9-21)10-16-26-17-13-23(22-5-1-4-15-27-22)14-18-28-24(19-23)11-2-3-12-24/h1,4-9,15,26H,2-3,10-14,16-19H2
InChIKeyZVRFYHHIOYWRPE-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.32
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine

2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine (PubChem CID 77476311) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
PubChem CID77476311
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC Name2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
SMILESClc1ccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C24H31ClN2O/c25-21-8-6-20(7-9-21)10-16-26-17-13-23(22-5-1-4-15-27-22)14-18-28-24(19-23)11-2-3-12-24/h1,4-9,15,26H,2-3,10-14,16-19H2
InChIKeyZVRFYHHIOYWRPE-UHFFFAOYSA-N
XLogP5.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine (CID 77476311) is 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine is Clc1ccc(CCNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine?
The InChIKey is ZVRFYHHIOYWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O/c25-21-8-6-20(7-9-21)10-16-26-17-13-23(22-5-1-4-15-27-22)14-18-28-24(19-23)11-2-3-12-24/h1,4-9,15,26H,2-3,10-14,16-19H2.
What are the key properties of 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine?
2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine has a molecular weight of 398.98 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine is sourced from PubChem (CID 77476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).