1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine

C23H35ClN4 — CID 42566426

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1ncc(CN(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C23H35ClN4/c1-4-12-28-19(2)22(16-25-28)18-26(3)17-21-10-14-27(15-11-21)13-9-20-5-7-23(24)8-6-20/h5-8,16,21H,4,9-15,17-18H2,1-3H3
InChIKeySHEWYFYGTZBEST-UHFFFAOYSA-N
MW403.01 g/mol
LogP4.64
Rot. Bonds9

About 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine (PubChem CID 42566426) has the molecular formula C23H35ClN4 and a molecular weight of 403.01 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine
PubChem CID42566426
Molecular FormulaC23H35ClN4
Molecular Weight403.01 g/mol
Exact Mass402.26
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1ncc(CN(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C23H35ClN4/c1-4-12-28-19(2)22(16-25-28)18-26(3)17-21-10-14-27(15-11-21)13-9-20-5-7-23(24)8-6-20/h5-8,16,21H,4,9-15,17-18H2,1-3H3
InChIKeySHEWYFYGTZBEST-UHFFFAOYSA-N
XLogP4.64
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine (CID 42566426) is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine is CCCn1ncc(CN(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine?
The InChIKey is SHEWYFYGTZBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN4/c1-4-12-28-19(2)22(16-25-28)18-26(3)17-21-10-14-27(15-11-21)13-9-20-5-7-23(24)8-6-20/h5-8,16,21H,4,9-15,17-18H2,1-3H3.
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine?
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine has a molecular weight of 403.01 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 42566426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).