[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid

C22H32N2O7 — CID 2903445

IUPAC[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1cccc(CN2CCC(C(=O)N3CCCCC3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h6-8,16H,3-5,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZALUDJIBTXDRFV-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.08
Rot. Bonds5

About [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 2903445) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID2903445
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1cccc(CN2CCC(C(=O)N3CCCCC3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h6-8,16H,3-5,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZALUDJIBTXDRFV-UHFFFAOYSA-N
XLogP2.08
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 123132440
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)piperidine;oxalic acid
CID 2910657
ethyl 1-[1-[(2-methoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate;oxalic acid
CID 2903679
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 1076473
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone
CID 43920568
1-[(2,3-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328376

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid (CID 2903445) is [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid is COc1cccc(CN2CCC(C(=O)N3CCCCC3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is ZALUDJIBTXDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-6-7-17(19(18)25-2)15-21-13-9-16(10-14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h6-8,16H,3-5,9-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 436.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2903445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).