N-[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]ethyl]propan-2-amine

C23H47N5O3 — CID 155031450

IUPACN-[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]ethyl]propan-2-amine
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOCCNC(C)C)CC1
InChIInChI=1S/C23H47N5O3/c1-21(2)24-4-13-30-16-11-27-19-23-18-22(27)20-28(23)12-17-31-15-10-26-7-5-25(6-8-26)9-14-29-3/h21-24H,4-20H2,1-3H3/t22-,23-/m0/s1
InChIKeyGEHKIXGOLXGFBG-GOTSBHOMSA-N
MW441.66 g/mol
LogP0.04
Rot. Bonds16

About N-[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]ethyl]propan-2-amine

N-[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]ethyl]propan-2-amine (PubChem CID 155031450) has the molecular formula C23H47N5O3 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-[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]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[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]ethyl]propan-2-amine
PubChem CID155031450
Molecular FormulaC23H47N5O3
Molecular Weight441.66 g/mol
Exact Mass441.37
IUPAC NameN-[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]ethyl]propan-2-amine
SMILESCOCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOCCNC(C)C)CC1
InChIInChI=1S/C23H47N5O3/c1-21(2)24-4-13-30-16-11-27-19-23-18-22(27)20-28(23)12-17-31-15-10-26-7-5-25(6-8-26)9-14-29-3/h21-24H,4-20H2,1-3H3/t22-,23-/m0/s1
InChIKeyGEHKIXGOLXGFBG-GOTSBHOMSA-N
XLogP0.04
TPSA52.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[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]ethyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]propan-2-amine?
The IUPAC name of N-[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]ethyl]propan-2-amine (CID 155031450) is N-[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]ethyl]propan-2-amine.
What is the SMILES notation for N-[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]ethyl]propan-2-amine?
The canonical SMILES for N-[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]ethyl]propan-2-amine is COCCN1CCN(CCOCCN2C[C@@H]3C[C@H]2CN3CCOCCNC(C)C)CC1.
What is the InChIKey of N-[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]ethyl]propan-2-amine?
The InChIKey is GEHKIXGOLXGFBG-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H47N5O3/c1-21(2)24-4-13-30-16-11-27-19-23-18-22(27)20-28(23)12-17-31-15-10-26-7-5-25(6-8-26)9-14-29-3/h21-24H,4-20H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of N-[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]ethyl]propan-2-amine?
N-[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]ethyl]propan-2-amine has a molecular weight of 441.66 g/mol, XLogP of 0.04, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]ethyl]propan-2-amine is sourced from PubChem (CID 155031450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).