N-ethyl-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]ethanamine

C22H45N5O3 — CID 134579656

IUPACN-ethyl-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]ethanamine
SMILESCCNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C22H45N5O3/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/h21-23H,3-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyQCMPDHJMZORMRL-VXKWHMMOSA-N
MW427.63 g/mol
LogP-0.35
Rot. Bonds16

About N-ethyl-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]ethanamine

N-ethyl-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]ethanamine (PubChem CID 134579656) has the molecular formula C22H45N5O3 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-ethyl-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]ethanamine.

Molecular Properties

Compound NameN-ethyl-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]ethanamine
PubChem CID134579656
Molecular FormulaC22H45N5O3
Molecular Weight427.63 g/mol
Exact Mass427.35
IUPAC NameN-ethyl-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]ethanamine
SMILESCCNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C22H45N5O3/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/h21-23H,3-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyQCMPDHJMZORMRL-VXKWHMMOSA-N
XLogP-0.35
TPSA52.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 5-0.35
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 N-ethyl-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]ethanamine?
The IUPAC name of N-ethyl-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]ethanamine (CID 134579656) is N-ethyl-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]ethanamine.
What is the SMILES notation for N-ethyl-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]ethanamine?
The canonical SMILES for N-ethyl-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]ethanamine is CCNCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.
What is the InChIKey of N-ethyl-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]ethanamine?
The InChIKey is QCMPDHJMZORMRL-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H45N5O3/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/h21-23H,3-20H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-ethyl-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]ethanamine?
N-ethyl-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]ethanamine has a molecular weight of 427.63 g/mol, XLogP of -0.35, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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]ethanamine is sourced from PubChem (CID 134579656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).