3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C20H33N3 — CID 90747411

IUPAC3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2=CCC(C34CC3CN(CC)C4)C=C2)C(C)C1
InChIInChI=1S/C20H33N3/c1-4-21-10-11-23(16(3)13-21)19-8-6-17(7-9-19)20-12-18(20)14-22(5-2)15-20/h6,8-9,16-18H,4-5,7,10-15H2,1-3H3
InChIKeyKFALYPOVFIGHIP-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.81
Rot. Bonds4

About 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane

3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 90747411) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID90747411
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2=CCC(C34CC3CN(CC)C4)C=C2)C(C)C1
InChIInChI=1S/C20H33N3/c1-4-21-10-11-23(16(3)13-21)19-8-6-17(7-9-19)20-12-18(20)14-22(5-2)15-20/h6,8-9,16-18H,4-5,7,10-15H2,1-3H3
InChIKeyKFALYPOVFIGHIP-UHFFFAOYSA-N
XLogP2.81
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.81
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-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 90747411) is 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1CCN(C2=CCC(C34CC3CN(CC)C4)C=C2)C(C)C1.
What is the InChIKey of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is KFALYPOVFIGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3/c1-4-21-10-11-23(16(3)13-21)19-8-6-17(7-9-19)20-12-18(20)14-22(5-2)15-20/h6,8-9,16-18H,4-5,7,10-15H2,1-3H3.
What are the key properties of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 315.51 g/mol, XLogP of 2.81, 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-ethyl-2-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90747411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).