3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C20H33N3 — CID 70814014

IUPAC3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)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/h6-8,16,18-19H,4-5,9-15H2,1-3H3
InChIKeySOCNZQGXXXNWPI-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.61
Rot. Bonds4

About 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70814014) 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-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70814014
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)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/h6-8,16,18-19H,4-5,9-15H2,1-3H3
InChIKeySOCNZQGXXXNWPI-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-2,4-dien-1-yl]morpholine
CID 70814121
1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 70814042
3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70814011
4-[4-(3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]morpholine
CID 70814071
(5R)-3-ethyl-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90777367
(2R)-4-ethyl-1-hydroxy-2-methylpiperazine
CID 89081113
2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 88579539
ethane;4-ethyl-1,2-dimethylpiperazine
CID 142283351
(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)alumane
CID 147614722
ethane;3-ethyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 91180969
3-ethyl-6-methyl-3-azabicyclo[4.1.0]heptane
CID 90707566
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70814014) is 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-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-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1CCN(C2C=CC(C34CC3CN(CC)C4)=CC2)C(C)C1.
What is the InChIKey of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SOCNZQGXXXNWPI-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/h6-8,16,18-19H,4-5,9-15H2,1-3H3.
What are the key properties of 3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
3-ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 315.51 g/mol, XLogP of 2.61, 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-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70814014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).