bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid

C44H66N4O14 — CID 173411924

IUPACbis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C21H32N2O5.C2H2O4/c2*1-16(2)14-22-12-10-21(11-13-22,20(25)27-5)23(17(3)24)28-15-18-8-6-7-9-19(18)26-4;3-1(4)2(5)6/h2*6-9,16H,10-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyKDGMYQCABNWNPJ-UHFFFAOYSA-N
MW875.03 g/mol
LogP4.43
Rot. Bonds16

About bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid

bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid (PubChem CID 173411924) has the molecular formula C44H66N4O14 and a molecular weight of 875.03 g/mol. Its IUPAC name is bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
PubChem CID173411924
Molecular FormulaC44H66N4O14
Molecular Weight875.03 g/mol
Exact Mass874.46
IUPAC Namebis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C21H32N2O5.C2H2O4/c2*1-16(2)14-22-12-10-21(11-13-22,20(25)27-5)23(17(3)24)28-15-18-8-6-7-9-19(18)26-4;3-1(4)2(5)6/h2*6-9,16H,10-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyKDGMYQCABNWNPJ-UHFFFAOYSA-N
XLogP4.43
TPSA211.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 23324834
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate;oxalic acid
CID 88677091
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
CID 57251439
bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
CID 173411863
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(2-thiophen-3-ylethyl)piperidin-1-ium-1-yl] oxalate
CID 57005754
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-thiophen-3-ylethyl)piperidin-1-ium-4-carboxylate);oxalate
CID 23324782
N-[(2-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103966
1-(2-methoxyphenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 62777985
N-methyl-1-(2-methylpropyl)-4-phenoxypiperidine-4-carboxamide
CID 175311415
methyl 1-[(2-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116929879
methyl 1-but-2-ynyl-4-[2-methoxy-N-(2-methoxypropanoyl)anilino]piperidine-4-carboxylate
CID 23324811
(2-methoxyphenyl)methyl 1-phenylcyclopropane-1-carboxylate
CID 78765613

Frequently Asked Questions

What is the IUPAC name of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid?
The IUPAC name of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid (CID 173411924) is bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid.
What is the SMILES notation for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid?
The canonical SMILES for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid is COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CC(C)C)CC1.O=C(O)C(=O)O.
What is the InChIKey of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid?
The InChIKey is KDGMYQCABNWNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H32N2O5.C2H2O4/c2*1-16(2)14-22-12-10-21(11-13-22,20(25)27-5)23(17(3)24)28-15-18-8-6-7-9-19(18)26-4;3-1(4)2(5)6/h2*6-9,16H,10-15H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid?
bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid has a molecular weight of 875.03 g/mol, XLogP of 4.43, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid is sourced from PubChem (CID 173411924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).