1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane

C29H67N3 — CID 159511679

IUPAC1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane
SMILESCC.CC.CC.CC.CC(C)C1=CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C11H21N.C10H22N2.4C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;4*1-2/h5,9-10H,6-8H2,1-4H3;9-10H,5-8H2,1-4H3;4*1-2H3
InChIKeyMARJJVHLJBKJPD-UHFFFAOYSA-N
MW457.88 g/mol
LogP8.21
Rot. Bonds4

About 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane

1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane (PubChem CID 159511679) has the molecular formula C29H67N3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane
PubChem CID159511679
Molecular FormulaC29H67N3
Molecular Weight457.88 g/mol
Exact Mass457.53
IUPAC Name1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane
SMILESCC.CC.CC.CC.CC(C)C1=CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C11H21N.C10H22N2.4C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;4*1-2/h5,9-10H,6-8H2,1-4H3;9-10H,5-8H2,1-4H3;4*1-2H3
InChIKeyMARJJVHLJBKJPD-UHFFFAOYSA-N
XLogP8.21
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane?
The IUPAC name of 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane (CID 159511679) is 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane.
What is the SMILES notation for 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane?
The canonical SMILES for 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane is CC.CC.CC.CC.CC(C)C1=CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.
What is the InChIKey of 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane?
The InChIKey is MARJJVHLJBKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.C10H22N2.4C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;4*1-2/h5,9-10H,6-8H2,1-4H3;9-10H,5-8H2,1-4H3;4*1-2H3.
What are the key properties of 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane?
1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane has a molecular weight of 457.88 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;ethane is sourced from PubChem (CID 159511679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).