3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C19H31N3 — CID 70814113

IUPAC3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)CC1
InChIInChI=1S/C19H31N3/c1-3-20-9-11-22(12-10-20)18-7-5-16(6-8-18)19-13-17(19)14-21(4-2)15-19/h5-7,17-18H,3-4,8-15H2,1-2H3
InChIKeyYHHDVLVJWRPNTL-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.22
Rot. Bonds4

About 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70814113) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70814113
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)CC1
InChIInChI=1S/C19H31N3/c1-3-20-9-11-22(12-10-20)18-7-5-16(6-8-18)19-13-17(19)14-21(4-2)15-19/h5-7,17-18H,3-4,8-15H2,1-2H3
InChIKeyYHHDVLVJWRPNTL-UHFFFAOYSA-N
XLogP2.22
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70814113) is 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)CC1.
What is the InChIKey of 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is YHHDVLVJWRPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-3-20-9-11-22(12-10-20)18-7-5-16(6-8-18)19-13-17(19)14-21(4-2)15-19/h5-7,17-18H,3-4,8-15H2,1-2H3.
What are the key properties of 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 301.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(4-ethylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70814113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).