(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid

C24H30N2O7 — CID 653512

IUPAC(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O3.C2H2O4/c1-26-20-12-6-11-19(21(20)27-2)22(25)24-16-14-23(15-17-24)13-7-10-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-6,8-9,11-12H,7,10,13-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXIVPCFGDICERJF-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.25
Rot. Bonds7

About (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid

(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 653512) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID653512
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O3.C2H2O4/c1-26-20-12-6-11-19(21(20)27-2)22(25)24-16-14-23(15-17-24)13-7-10-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-6,8-9,11-12H,7,10,13-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXIVPCFGDICERJF-UHFFFAOYSA-N
XLogP2.25
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dimethoxy-N-(1-(4-fluorobenzyl)piperidin-4-yl)benzamide
CID 134002
1-[4-(2,3-Dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072048
N-(1-Benzylpiperidin-4-yl)-2,3-dimethoxybenzamide
CID 13314232
(2,3-Dimethoxyphenyl)-morpholin-4-ylmethanone
CID 2950467
N-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethoxybenzamide
CID 3068195
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
Dibenzo(b,e)(1,4)dioxin-1-carboxamide, N-(2-(dimethylamino)ethyl)-
CID 154064
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxybenzamide
CID 912382
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-2,3-dimethoxy-benzamide
CID 3065828
(R) N-(1-Benzyl-pyrrolidin-2-ylmethyl)-2,3-dimethoxy-benzamide
CID 14894157
(3,5-Dimethoxy-phenyl)-[4-(3-fluoro-benzyl)-piperazin-1-yl]-methanone
CID 644622
[4-(2,5-Dimethoxy-benzyl)-piperazin-1-yl]-naphthalen-1-yl-methanone
CID 652296

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid (CID 653512) is (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid is COc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is XIVPCFGDICERJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C2H2O4/c1-26-20-12-6-11-19(21(20)27-2)22(25)24-16-14-23(15-17-24)13-7-10-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-6,8-9,11-12H,7,10,13-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid?
(2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 458.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 653512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).