(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane

C20H40N4O3 — CID 134579267

IUPAC(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C20H40N4O3/c1-3-26-14-10-23-17-20-16-19(23)18-24(20)11-15-27-13-9-22-6-4-21(5-7-22)8-12-25-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyAKBFTBUHJFLVOT-PMACEKPBSA-N
MW384.57 g/mol
LogP0.06
Rot. Bonds13

About (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134579267) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134579267
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Name(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1
InChIInChI=1S/C20H40N4O3/c1-3-26-14-10-23-17-20-16-19(23)18-24(20)11-15-27-13-9-22-6-4-21(5-7-22)8-12-25-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyAKBFTBUHJFLVOT-PMACEKPBSA-N
XLogP0.06
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 50.06
H-Bond Donors ≤ 50
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 (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 134579267) is (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is CCOCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.
What is the InChIKey of (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is AKBFTBUHJFLVOT-PMACEKPBSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-3-26-14-10-23-17-20-16-19(23)18-24(20)11-15-27-13-9-22-6-4-21(5-7-22)8-12-25-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 384.57 g/mol, XLogP of 0.06, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-ethoxyethyl)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134579267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).