1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

C25H35N3O2 — CID 23723259

IUPAC1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCCOc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1
InChIInChI=1S/C25H35N3O2/c1-3-30-25-10-6-21(7-11-25)19-26-14-4-5-23(20-26)28-17-15-27(16-18-28)22-8-12-24(29-2)13-9-22/h6-13,23H,3-5,14-20H2,1-2H3
InChIKeyJKQVBWWTMZSCHW-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.88
Rot. Bonds7

About 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 23723259) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID23723259
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCCOc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1
InChIInChI=1S/C25H35N3O2/c1-3-30-25-10-6-21(7-11-25)19-26-14-4-5-23(20-26)28-17-15-27(16-18-28)22-8-12-24(29-2)13-9-22/h6-13,23H,3-5,14-20H2,1-2H3
InChIKeyJKQVBWWTMZSCHW-UHFFFAOYSA-N
XLogP3.88
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 23723259) is 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is CCOc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1.
What is the InChIKey of 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is JKQVBWWTMZSCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-3-30-25-10-6-21(7-11-25)19-26-14-4-5-23(20-26)28-17-15-27(16-18-28)22-8-12-24(29-2)13-9-22/h6-13,23H,3-5,14-20H2,1-2H3.
What are the key properties of 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 409.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 23723259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).