2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine

C25H48N4 — CID 19965460

IUPAC2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine
SMILESCN(C)CC(C)(C)C1CCN(CCCCCCCCCCCc2ncc[nH]2)CC1
InChIInChI=1S/C25H48N4/c1-25(2,22-28(3)4)23-15-20-29(21-16-23)19-13-11-9-7-5-6-8-10-12-14-24-26-17-18-27-24/h17-18,23H,5-16,19-22H2,1-4H3,(H,26,27)
InChIKeyPLVWVOPCJASBMZ-UHFFFAOYSA-N
MW404.69 g/mol
LogP5.76
Rot. Bonds15

About 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine

2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine (PubChem CID 19965460) has the molecular formula C25H48N4 and a molecular weight of 404.69 g/mol. Its IUPAC name is 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine
PubChem CID19965460
Molecular FormulaC25H48N4
Molecular Weight404.69 g/mol
Exact Mass404.39
IUPAC Name2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine
SMILESCN(C)CC(C)(C)C1CCN(CCCCCCCCCCCc2ncc[nH]2)CC1
InChIInChI=1S/C25H48N4/c1-25(2,22-28(3)4)23-15-20-29(21-16-23)19-13-11-9-7-5-6-8-10-12-14-24-26-17-18-27-24/h17-18,23H,5-16,19-22H2,1-4H3,(H,26,27)
InChIKeyPLVWVOPCJASBMZ-UHFFFAOYSA-N
XLogP5.76
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
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 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine (CID 19965460) is 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine is CN(C)CC(C)(C)C1CCN(CCCCCCCCCCCc2ncc[nH]2)CC1.
What is the InChIKey of 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine?
The InChIKey is PLVWVOPCJASBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4/c1-25(2,22-28(3)4)23-15-20-29(21-16-23)19-13-11-9-7-5-6-8-10-12-14-24-26-17-18-27-24/h17-18,23H,5-16,19-22H2,1-4H3,(H,26,27).
What are the key properties of 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine?
2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine has a molecular weight of 404.69 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[11-(1H-imidazol-2-yl)undecyl]piperidin-4-yl]-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 19965460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).