1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine

C27H43N3 — CID 70875860

IUPAC1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine
SMILESCCCCC1=CC=C(N2CCN(C3CCN(C(C)C4=CCCC=C4)CC3)CC2)CC1
InChIInChI=1S/C27H43N3/c1-3-4-8-24-11-13-26(14-12-24)29-19-21-30(22-20-29)27-15-17-28(18-16-27)23(2)25-9-6-5-7-10-25/h6,9-11,13,23,27H,3-5,7-8,12,14-22H2,1-2H3
InChIKeyXRQHBBAAVCHXGK-UHFFFAOYSA-N
MW409.66 g/mol
LogP5.53
Rot. Bonds7

About 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine

1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine (PubChem CID 70875860) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine
PubChem CID70875860
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine
SMILESCCCCC1=CC=C(N2CCN(C3CCN(C(C)C4=CCCC=C4)CC3)CC2)CC1
InChIInChI=1S/C27H43N3/c1-3-4-8-24-11-13-26(14-12-24)29-19-21-30(22-20-29)27-15-17-28(18-16-27)23(2)25-9-6-5-7-10-25/h6,9-11,13,23,27H,3-5,7-8,12,14-22H2,1-2H3
InChIKeyXRQHBBAAVCHXGK-UHFFFAOYSA-N
XLogP5.53
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine?
The IUPAC name of 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine (CID 70875860) is 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine.
What is the SMILES notation for 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine?
The canonical SMILES for 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine is CCCCC1=CC=C(N2CCN(C3CCN(C(C)C4=CCCC=C4)CC3)CC2)CC1.
What is the InChIKey of 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine?
The InChIKey is XRQHBBAAVCHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3/c1-3-4-8-24-11-13-26(14-12-24)29-19-21-30(22-20-29)27-15-17-28(18-16-27)23(2)25-9-6-5-7-10-25/h6,9-11,13,23,27H,3-5,7-8,12,14-22H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine?
1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine has a molecular weight of 409.66 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine is sourced from PubChem (CID 70875860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).