ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane

C27H50N4 — CID 171069899

IUPACethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
SMILESCC.CCC.c1ccc(N2CCC(CN3CCN(CC4CCNCC4)CC3)CC2)cc1
InChIInChI=1S/C22H36N4.C3H8.C2H6/c1-2-4-22(5-3-1)26-12-8-21(9-13-26)19-25-16-14-24(15-17-25)18-20-6-10-23-11-7-20;1-3-2;1-2/h1-5,20-21,23H,6-19H2;3H2,1-2H3;1-2H3
InChIKeyLFNATBGXSSVPKD-UHFFFAOYSA-N
MW430.73 g/mol
LogP4.96
Rot. Bonds5

About ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane

ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane (PubChem CID 171069899) has the molecular formula C27H50N4 and a molecular weight of 430.73 g/mol. Its IUPAC name is ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane.

Molecular Properties

Compound Nameethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
PubChem CID171069899
Molecular FormulaC27H50N4
Molecular Weight430.73 g/mol
Exact Mass430.40
IUPAC Nameethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
SMILESCC.CCC.c1ccc(N2CCC(CN3CCN(CC4CCNCC4)CC3)CC2)cc1
InChIInChI=1S/C22H36N4.C3H8.C2H6/c1-2-4-22(5-3-1)26-12-8-21(9-13-26)19-25-16-14-24(15-17-25)18-20-6-10-23-11-7-20;1-3-2;1-2/h1-5,20-21,23H,6-19H2;3H2,1-2H3;1-2H3
InChIKeyLFNATBGXSSVPKD-UHFFFAOYSA-N
XLogP4.96
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane?
The IUPAC name of ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane (CID 171069899) is ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane.
What is the SMILES notation for ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane?
The canonical SMILES for ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane is CC.CCC.c1ccc(N2CCC(CN3CCN(CC4CCNCC4)CC3)CC2)cc1.
What is the InChIKey of ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane?
The InChIKey is LFNATBGXSSVPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4.C3H8.C2H6/c1-2-4-22(5-3-1)26-12-8-21(9-13-26)19-25-16-14-24(15-17-25)18-20-6-10-23-11-7-20;1-3-2;1-2/h1-5,20-21,23H,6-19H2;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane?
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane has a molecular weight of 430.73 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane is sourced from PubChem (CID 171069899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).