(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane

C24H45N5O — CID 156866746

IUPAC(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane
SMILESCC.CC(C)c1ccnc(N2C[C@@H](C)N(CCOCCN3CCNCC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H39N5O.C2H6/c1-18(2)21-5-6-24-22(15-21)26-16-19(3)27(20(4)17-26)12-14-28-13-11-25-9-7-23-8-10-25;1-2/h5-6,15,18-20,23H,7-14,16-17H2,1-4H3;1-2H3/t19-,20+;
InChIKeyATYUQYLCFWWPQT-AMDBCLDASA-N
MW419.66 g/mol
LogP3.05
Rot. Bonds8

About (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane

(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane (PubChem CID 156866746) has the molecular formula C24H45N5O and a molecular weight of 419.66 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane
PubChem CID156866746
Molecular FormulaC24H45N5O
Molecular Weight419.66 g/mol
Exact Mass419.36
IUPAC Name(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane
SMILESCC.CC(C)c1ccnc(N2C[C@@H](C)N(CCOCCN3CCNCC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H39N5O.C2H6/c1-18(2)21-5-6-24-22(15-21)26-16-19(3)27(20(4)17-26)12-14-28-13-11-25-9-7-23-8-10-25;1-2/h5-6,15,18-20,23H,7-14,16-17H2,1-4H3;1-2H3/t19-,20+;
InChIKeyATYUQYLCFWWPQT-AMDBCLDASA-N
XLogP3.05
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane?
The IUPAC name of (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane (CID 156866746) is (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane is CC.CC(C)c1ccnc(N2C[C@@H](C)N(CCOCCN3CCNCC3)[C@@H](C)C2)c1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane?
The InChIKey is ATYUQYLCFWWPQT-AMDBCLDASA-N. The full InChI is InChI=1S/C22H39N5O.C2H6/c1-18(2)21-5-6-24-22(15-21)26-16-19(3)27(20(4)17-26)12-14-28-13-11-25-9-7-23-8-10-25;1-2/h5-6,15,18-20,23H,7-14,16-17H2,1-4H3;1-2H3/t19-,20+;.
What are the key properties of (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane?
(2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane has a molecular weight of 419.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1-[2-(2-piperazin-1-ylethoxy)ethyl]-4-(4-propan-2-yl-2-pyridinyl)piperazine;ethane is sourced from PubChem (CID 156866746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).