N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine

C26H41N3 — CID 91298077

IUPACN-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine
SMILESC1=CC(N(CCCCN2CCC(N3CCCCC3)CC2)C2=CCCC=C2)=CCC1
InChIInChI=1S/C26H41N3/c1-4-12-25(13-5-1)29(26-14-6-2-7-15-26)21-11-10-18-27-22-16-24(17-23-27)28-19-8-3-9-20-28/h4,6,12-15,24H,1-3,5,7-11,16-23H2
InChIKeyBRXXAVGISRWVKR-UHFFFAOYSA-N
MW395.64 g/mol
LogP5.49
Rot. Bonds8

About N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine

N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine (PubChem CID 91298077) has the molecular formula C26H41N3 and a molecular weight of 395.64 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine
PubChem CID91298077
Molecular FormulaC26H41N3
Molecular Weight395.64 g/mol
Exact Mass395.33
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine
SMILESC1=CC(N(CCCCN2CCC(N3CCCCC3)CC2)C2=CCCC=C2)=CCC1
InChIInChI=1S/C26H41N3/c1-4-12-25(13-5-1)29(26-14-6-2-7-15-26)21-11-10-18-27-22-16-24(17-23-27)28-19-8-3-9-20-28/h4,6,12-15,24H,1-3,5,7-11,16-23H2
InChIKeyBRXXAVGISRWVKR-UHFFFAOYSA-N
XLogP5.49
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine (CID 91298077) is N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine is C1=CC(N(CCCCN2CCC(N3CCCCC3)CC2)C2=CCCC=C2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is BRXXAVGISRWVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3/c1-4-12-25(13-5-1)29(26-14-6-2-7-15-26)21-11-10-18-27-22-16-24(17-23-27)28-19-8-3-9-20-28/h4,6,12-15,24H,1-3,5,7-11,16-23H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine?
N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 395.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 91298077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).