ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen

C24H53N5O3 — CID 153398644

IUPACethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen
SMILESCC.CCNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H]
InChIInChI=1S/C22H45N5O3.C2H6.H2/c1-3-23-4-13-29-16-11-26-19-22-18-21(26)20-27(22)12-17-30-15-10-25-7-5-24(6-8-25)9-14-28-2;1-2;/h21-23H,3-20H2,1-2H3;1-2H3;1H/t21-,22?;;/m0../s1
InChIKeyDVHSOHQVDCQESQ-JIPKYUQLSA-N
MW459.72 g/mol
LogP0.92
Rot. Bonds16

About ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen

ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen (PubChem CID 153398644) has the molecular formula C24H53N5O3 and a molecular weight of 459.72 g/mol. Its IUPAC name is ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen
PubChem CID153398644
Molecular FormulaC24H53N5O3
Molecular Weight459.72 g/mol
Exact Mass459.41
IUPAC Nameethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen
SMILESCC.CCNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H]
InChIInChI=1S/C22H45N5O3.C2H6.H2/c1-3-23-4-13-29-16-11-26-19-22-18-21(26)20-27(22)12-17-30-15-10-25-7-5-24(6-8-25)9-14-28-2;1-2;/h21-23H,3-20H2,1-2H3;1-2H3;1H/t21-,22?;;/m0../s1
InChIKeyDVHSOHQVDCQESQ-JIPKYUQLSA-N
XLogP0.92
TPSA52.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?
The IUPAC name of ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen (CID 153398644) is ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen.
What is the SMILES notation for ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?
The canonical SMILES for ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen is CC.CCNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H].
What is the InChIKey of ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?
The InChIKey is DVHSOHQVDCQESQ-JIPKYUQLSA-N. The full InChI is InChI=1S/C22H45N5O3.C2H6.H2/c1-3-23-4-13-29-16-11-26-19-22-18-21(26)20-27(22)12-17-30-15-10-25-7-5-24(6-8-25)9-14-28-2;1-2;/h21-23H,3-20H2,1-2H3;1-2H3;1H/t21-,22?;;/m0../s1.
What are the key properties of ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?
ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen has a molecular weight of 459.72 g/mol, XLogP of 0.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen is sourced from PubChem (CID 153398644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).