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

C23H51N5O3 — CID 142368465

IUPACethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen
SMILESCC.CNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H]
InChIInChI=1S/C21H43N5O3.C2H6.H2/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;1-2;/h20-22H,3-19H2,1-2H3;1-2H3;1H/t20-,21?;;/m0../s1
InChIKeyHHKYNHJHBVSCFR-OAQMNXJYSA-N
MW445.69 g/mol
LogP0.53
Rot. Bonds15

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

ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen (PubChem CID 142368465) has the molecular formula C23H51N5O3 and a molecular weight of 445.69 g/mol. Its IUPAC name is ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen
PubChem CID142368465
Molecular FormulaC23H51N5O3
Molecular Weight445.69 g/mol
Exact Mass445.40
IUPAC Nameethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen
SMILESCC.CNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H]
InChIInChI=1S/C21H43N5O3.C2H6.H2/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;1-2;/h20-22H,3-19H2,1-2H3;1-2H3;1H/t20-,21?;;/m0../s1
InChIKeyHHKYNHJHBVSCFR-OAQMNXJYSA-N
XLogP0.53
TPSA52.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen?
The IUPAC name of ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen (CID 142368465) is ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen.
What is the SMILES notation for ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen?
The canonical SMILES for ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen is CC.CNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H].
What is the InChIKey of ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen?
The InChIKey is HHKYNHJHBVSCFR-OAQMNXJYSA-N. The full InChI is InChI=1S/C21H43N5O3.C2H6.H2/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;1-2;/h20-22H,3-19H2,1-2H3;1-2H3;1H/t20-,21?;;/m0../s1.
What are the key properties of ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen?
ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen has a molecular weight of 445.69 g/mol, XLogP of 0.53, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-methylethanamine;molecular hydrogen is sourced from PubChem (CID 142368465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).