ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid

C20H29N3O7 — CID 171154401

IUPACethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3.C2H2O4/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3;3-1(4)2(5)6/h5-6,13H,4,7-12H2,1-3H3,(H,19,22);(H,3,4)(H,5,6)
InChIKeyQGOVXIJWUGHZPP-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.56
Rot. Bonds5

About ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 171154401) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
PubChem CID171154401
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Nameethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3.C2H2O4/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3;3-1(4)2(5)6/h5-6,13H,4,7-12H2,1-3H3,(H,19,22);(H,3,4)(H,5,6)
InChIKeyQGOVXIJWUGHZPP-UHFFFAOYSA-N
XLogP1.56
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;oxalic acid
CID 171154390
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108531030
N-(2,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033747
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
N-(2,5-dimethylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196969
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
3-(2,6-dimethylmorpholin-4-yl)-N-(2,5-dimethylphenyl)propanamide
CID 3236824
N-(2,5-dimethylphenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 6470753
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid (CID 171154401) is ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is QGOVXIJWUGHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2H2O4/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3;3-1(4)2(5)6/h5-6,13H,4,7-12H2,1-3H3,(H,19,22);(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 423.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 171154401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).