ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid

C21H30N2O9 — CID 171154487

IUPACethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cc(OC)cc(OC)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O5.C2H2O4/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3;3-1(4)2(5)6/h10-12,14H,4-9,13H2,1-3H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyMBLGJPXLGOGOPX-UHFFFAOYSA-N
MW454.48 g/mol
LogP1.46
Rot. Bonds8

About ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid

ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid (PubChem CID 171154487) has the molecular formula C21H30N2O9 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
PubChem CID171154487
Molecular FormulaC21H30N2O9
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Nameethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cc(OC)cc(OC)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O5.C2H2O4/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3;3-1(4)2(5)6/h10-12,14H,4-9,13H2,1-3H3,(H,20,22);(H,3,4)(H,5,6)
InChIKeyMBLGJPXLGOGOPX-UHFFFAOYSA-N
XLogP1.46
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
CID 90483657
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl 1-[3-oxo-3-(propan-2-ylamino)propyl]piperidine-3-carboxylate
CID 60750746
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The IUPAC name of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid (CID 171154487) is ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The canonical SMILES for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid is CCOC(=O)C1CCCN(CCC(=O)Nc2cc(OC)cc(OC)c2)C1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The InChIKey is MBLGJPXLGOGOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5.C2H2O4/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3;3-1(4)2(5)6/h10-12,14H,4-9,13H2,1-3H3,(H,20,22);(H,3,4)(H,5,6).
What are the key properties of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid has a molecular weight of 454.48 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid is sourced from PubChem (CID 171154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).