(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone

C23H31N2O3+ — CID 7346840

IUPAC(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-27-21-11-10-20(18-22(21)28-4-2)23(26)25-16-14-24(15-17-25)13-12-19-8-6-5-7-9-19/h5-11,18H,3-4,12-17H2,1-2H3/p+1
InChIKeyVRUXUCMTIDHMSW-UHFFFAOYSA-O
MW383.51 g/mol
LogP2.07
Rot. Bonds8

About (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone

(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 7346840) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone
PubChem CID7346840
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-27-21-11-10-20(18-22(21)28-4-2)23(26)25-16-14-24(15-17-25)13-12-19-8-6-5-7-9-19/h5-11,18H,3-4,12-17H2,1-2H3/p+1
InChIKeyVRUXUCMTIDHMSW-UHFFFAOYSA-O
XLogP2.07
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(4-fluorophenyl)-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]methanone
CID 4743163
(3,4-diethoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45109399
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
3,4-diethoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46467040
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone (CID 7346840) is (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone is CCOc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is VRUXUCMTIDHMSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-3-27-21-11-10-20(18-22(21)28-4-2)23(26)25-16-14-24(15-17-25)13-12-19-8-6-5-7-9-19/h5-11,18H,3-4,12-17H2,1-2H3/p+1.
What are the key properties of (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone?
(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 383.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).