(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone

C25H27N3O2 — CID 4878666

IUPAC(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2/c1-2-30-24-22(14-9-15-26-24)25(29)28-18-16-27(17-19-28)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23H,2,16-19H2,1H3
InChIKeyOAQPLTKFCVNYGE-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.03
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone

(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone (PubChem CID 4878666) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone
PubChem CID4878666
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2/c1-2-30-24-22(14-9-15-26-24)25(29)28-18-16-27(17-19-28)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23H,2,16-19H2,1H3
InChIKeyOAQPLTKFCVNYGE-UHFFFAOYSA-N
XLogP4.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone (CID 4878666) is (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone is CCOc1ncccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone?
The InChIKey is OAQPLTKFCVNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-30-24-22(14-9-15-26-24)25(29)28-18-16-27(17-19-28)23(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23H,2,16-19H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone?
(4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone is sourced from PubChem (CID 4878666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).