3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine

C28H56N4 — CID 171342022

IUPAC3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine
SMILESC1CCC(CCCNCCCN2CCN(CCCNCCCC3CCCCC3)CC2)CC1
InChIInChI=1S/C28H56N4/c1-3-11-27(12-4-1)15-7-17-29-19-9-21-31-23-25-32(26-24-31)22-10-20-30-18-8-16-28-13-5-2-6-14-28/h27-30H,1-26H2
InChIKeyUEPPICGIVWGPTD-UHFFFAOYSA-N
MW448.78 g/mol
LogP5.28
Rot. Bonds16

About 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine

3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine (PubChem CID 171342022) has the molecular formula C28H56N4 and a molecular weight of 448.78 g/mol. Its IUPAC name is 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine.

Molecular Properties

Compound Name3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine
PubChem CID171342022
Molecular FormulaC28H56N4
Molecular Weight448.78 g/mol
Exact Mass448.45
IUPAC Name3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine
SMILESC1CCC(CCCNCCCN2CCN(CCCNCCCC3CCCCC3)CC2)CC1
InChIInChI=1S/C28H56N4/c1-3-11-27(12-4-1)15-7-17-29-19-9-21-31-23-25-32(26-24-31)22-10-20-30-18-8-16-28-13-5-2-6-14-28/h27-30H,1-26H2
InChIKeyUEPPICGIVWGPTD-UHFFFAOYSA-N
XLogP5.28
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine?
The IUPAC name of 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine (CID 171342022) is 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine.
What is the SMILES notation for 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine?
The canonical SMILES for 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine is C1CCC(CCCNCCCN2CCN(CCCNCCCC3CCCCC3)CC2)CC1.
What is the InChIKey of 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine?
The InChIKey is UEPPICGIVWGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N4/c1-3-11-27(12-4-1)15-7-17-29-19-9-21-31-23-25-32(26-24-31)22-10-20-30-18-8-16-28-13-5-2-6-14-28/h27-30H,1-26H2.
What are the key properties of 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine?
3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine has a molecular weight of 448.78 g/mol, XLogP of 5.28, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[3-[4-[3-(3-cyclohexylpropylamino)propyl]piperazin-1-yl]propyl]propan-1-amine is sourced from PubChem (CID 171342022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).