(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone

C30H30N2O2 — CID 3322260

IUPAC(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C30H30N2O2/c1-2-34-25-12-8-11-24(20-25)29-21-27(26-13-6-7-14-28(26)31-29)30(33)32-17-15-23(16-18-32)19-22-9-4-3-5-10-22/h3-14,20-21,23H,2,15-19H2,1H3
InChIKeyXMEKJLWKCWMTMW-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.40
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 3322260) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
PubChem CID3322260
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C30H30N2O2/c1-2-34-25-12-8-11-24(20-25)29-21-27(26-13-6-7-14-28(26)31-29)30(33)32-17-15-23(16-18-32)19-22-9-4-3-5-10-22/h3-14,20-21,23H,2,15-19H2,1H3
InChIKeyXMEKJLWKCWMTMW-UHFFFAOYSA-N
XLogP6.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone (CID 3322260) is (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone is CCOc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is XMEKJLWKCWMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-2-34-25-12-8-11-24(20-25)29-21-27(26-13-6-7-14-28(26)31-29)30(33)32-17-15-23(16-18-32)19-22-9-4-3-5-10-22/h3-14,20-21,23H,2,15-19H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 450.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 3322260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).