2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline

C23H36N6O2 — CID 168838663

IUPAC2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
SMILESCOCCN1CCN(C2CCN(c3cc(OC)c(N)cc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C23H36N6O2/c1-26-17-18(16-25-26)20-14-21(24)23(31-3)15-22(20)29-6-4-19(5-7-29)28-10-8-27(9-11-28)12-13-30-2/h14-17,19H,4-13,24H2,1-3H3
InChIKeySFEJLYLMEDLYPT-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.91
Rot. Bonds7

About 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline

2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 168838663) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
PubChem CID168838663
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
SMILESCOCCN1CCN(C2CCN(c3cc(OC)c(N)cc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C23H36N6O2/c1-26-17-18(16-25-26)20-14-21(24)23(31-3)15-22(20)29-6-4-19(5-7-29)28-10-8-27(9-11-28)12-13-30-2/h14-17,19H,4-13,24H2,1-3H3
InChIKeySFEJLYLMEDLYPT-UHFFFAOYSA-N
XLogP1.91
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline (CID 168838663) is 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline is COCCN1CCN(C2CCN(c3cc(OC)c(N)cc3-c3cnn(C)c3)CC2)CC1.
What is the InChIKey of 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is SFEJLYLMEDLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-26-17-18(16-25-26)20-14-21(24)23(31-3)15-22(20)29-6-4-19(5-7-29)28-10-8-27(9-11-28)12-13-30-2/h14-17,19H,4-13,24H2,1-3H3.
What are the key properties of 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline?
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 428.58 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 168838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).