(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone

C22H28N2O3 — CID 1108340

IUPAC(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC
InChIInChI=1S/C22H28N2O3/c1-3-26-20-11-10-19(16-21(20)27-4-2)22(25)24-14-12-23(13-15-24)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyJDEQSSZIVRQLTA-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.44
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone

(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone (PubChem CID 1108340) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone
PubChem CID1108340
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC
InChIInChI=1S/C22H28N2O3/c1-3-26-20-11-10-19(16-21(20)27-4-2)22(25)24-14-12-23(13-15-24)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyJDEQSSZIVRQLTA-UHFFFAOYSA-N
XLogP3.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone (CID 1108340) is (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone?
The InChIKey is JDEQSSZIVRQLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-26-20-11-10-19(16-21(20)27-4-2)22(25)24-14-12-23(13-15-24)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone?
(4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone has a molecular weight of 368.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 1108340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).