2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine

C21H43N5O3 — CID 134579265

IUPAC2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine
SMILESCNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C21H43N5O3/c1-22-3-12-28-15-10-25-18-21-17-20(25)19-26(21)11-16-29-14-9-24-6-4-23(5-7-24)8-13-27-2/h20-22H,3-19H2,1-2H3/t20-,21-/m0/s1
InChIKeyOVNADFJEBFAOJZ-SFTDATJTSA-N
MW413.61 g/mol
LogP-0.74
Rot. Bonds15

About 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine

2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine (PubChem CID 134579265) has the molecular formula C21H43N5O3 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine
PubChem CID134579265
Molecular FormulaC21H43N5O3
Molecular Weight413.61 g/mol
Exact Mass413.34
IUPAC Name2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine
SMILESCNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C21H43N5O3/c1-22-3-12-28-15-10-25-18-21-17-20(25)19-26(21)11-16-29-14-9-24-6-4-23(5-7-24)8-13-27-2/h20-22H,3-19H2,1-2H3/t20-,21-/m0/s1
InChIKeyOVNADFJEBFAOJZ-SFTDATJTSA-N
XLogP-0.74
TPSA52.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine?
The IUPAC name of 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine (CID 134579265) is 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine?
The canonical SMILES for 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine is CNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.
What is the InChIKey of 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine?
The InChIKey is OVNADFJEBFAOJZ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H43N5O3/c1-22-3-12-28-15-10-25-18-21-17-20(25)19-26(21)11-16-29-14-9-24-6-4-23(5-7-24)8-13-27-2/h20-22H,3-19H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine?
2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine has a molecular weight of 413.61 g/mol, XLogP of -0.74, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine is sourced from PubChem (CID 134579265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).