4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine

C27H54N8O — CID 130429282

IUPAC4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine
SMILESCCN1CCN(CN2CCN(N3CCCCC3)C(C)C2)C(C2CN(CN3CCOCC3)CCN2C)C1
InChIInChI=1S/C27H54N8O/c1-4-29-12-14-33(24-31-13-15-35(25(2)20-31)34-8-6-5-7-9-34)27(22-29)26-21-32(11-10-28(26)3)23-30-16-18-36-19-17-30/h25-27H,4-24H2,1-3H3
InChIKeyPETNHHCFAKQRHC-UHFFFAOYSA-N
MW506.78 g/mol
LogP0.26
Rot. Bonds7

About 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine

4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine (PubChem CID 130429282) has the molecular formula C27H54N8O and a molecular weight of 506.78 g/mol. Its IUPAC name is 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine
PubChem CID130429282
Molecular FormulaC27H54N8O
Molecular Weight506.78 g/mol
Exact Mass506.44
IUPAC Name4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine
SMILESCCN1CCN(CN2CCN(N3CCCCC3)C(C)C2)C(C2CN(CN3CCOCC3)CCN2C)C1
InChIInChI=1S/C27H54N8O/c1-4-29-12-14-33(24-31-13-15-35(25(2)20-31)34-8-6-5-7-9-34)27(22-29)26-21-32(11-10-28(26)3)23-30-16-18-36-19-17-30/h25-27H,4-24H2,1-3H3
InChIKeyPETNHHCFAKQRHC-UHFFFAOYSA-N
XLogP0.26
TPSA35.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine?
The IUPAC name of 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine (CID 130429282) is 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine?
The canonical SMILES for 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine is CCN1CCN(CN2CCN(N3CCCCC3)C(C)C2)C(C2CN(CN3CCOCC3)CCN2C)C1.
What is the InChIKey of 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine?
The InChIKey is PETNHHCFAKQRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N8O/c1-4-29-12-14-33(24-31-13-15-35(25(2)20-31)34-8-6-5-7-9-34)27(22-29)26-21-32(11-10-28(26)3)23-30-16-18-36-19-17-30/h25-27H,4-24H2,1-3H3.
What are the key properties of 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine?
4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine has a molecular weight of 506.78 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-ethyl-1-[(3-methyl-4-piperidin-1-ylpiperazin-1-yl)methyl]piperazin-2-yl]-4-methylpiperazin-1-yl]methyl]morpholine is sourced from PubChem (CID 130429282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).