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

C23H47N5O2 — CID 155031189

IUPACN-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine
SMILESCCNCCCCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C23H47N5O2/c1-3-24-7-5-4-6-8-27-20-23-19-22(27)21-28(23)15-18-30-17-14-26-11-9-25(10-12-26)13-16-29-2/h22-24H,3-21H2,1-2H3/t22-,23-/m0/s1
InChIKeyXRVDKFFTXBELSX-GOTSBHOMSA-N
MW425.66 g/mol
LogP0.81
Rot. Bonds16

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

N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine (PubChem CID 155031189) has the molecular formula C23H47N5O2 and a molecular weight of 425.66 g/mol. Its IUPAC name is N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine
PubChem CID155031189
Molecular FormulaC23H47N5O2
Molecular Weight425.66 g/mol
Exact Mass425.37
IUPAC NameN-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine
SMILESCCNCCCCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C23H47N5O2/c1-3-24-7-5-4-6-8-27-20-23-19-22(27)21-28(23)15-18-30-17-14-26-11-9-25(10-12-26)13-16-29-2/h22-24H,3-21H2,1-2H3/t22-,23-/m0/s1
InChIKeyXRVDKFFTXBELSX-GOTSBHOMSA-N
XLogP0.81
TPSA43.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine?
The IUPAC name of N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine (CID 155031189) is N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine.
What is the SMILES notation for N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine?
The canonical SMILES for N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine is CCNCCCCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.
What is the InChIKey of N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine?
The InChIKey is XRVDKFFTXBELSX-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H47N5O2/c1-3-24-7-5-4-6-8-27-20-23-19-22(27)21-28(23)15-18-30-17-14-26-11-9-25(10-12-26)13-16-29-2/h22-24H,3-21H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine?
N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine has a molecular weight of 425.66 g/mol, XLogP of 0.81, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(1S,4S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-1-amine is sourced from PubChem (CID 155031189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).