[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid

C22H32N2O7 — CID 123132440

IUPAC[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCOc1cccc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)c1O.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-15-6-12-22(13-7-15)20(24)16-8-10-21(11-9-16)14-17-4-3-5-18(25-2)19(17)23;3-1(4)2(5)6/h3-5,15-16,23H,6-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUOPXRCVXJCQQCK-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.03
Rot. Bonds4

About [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid

[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 123132440) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
PubChem CID123132440
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCOc1cccc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)c1O.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-15-6-12-22(13-7-15)20(24)16-8-10-21(11-9-16)14-17-4-3-5-18(25-2)19(17)23;3-1(4)2(5)6/h3-5,15-16,23H,6-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUOPXRCVXJCQQCK-UHFFFAOYSA-N
XLogP2.03
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(4-methylpiperidin-1-yl)methyl]phenol;oxalic acid
CID 163328183
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3884860
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
ethyl 1-[1-[(2-methoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate;oxalic acid
CID 2903679
N-tert-butyl-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 795625
1-[(2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)piperidine;oxalic acid
CID 2910657
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328069
N-[(2-chlorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4319711
[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 126467826

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (CID 123132440) is [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid is COc1cccc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)c1O.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is UOPXRCVXJCQQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2H2O4/c1-15-6-12-22(13-7-15)20(24)16-8-10-21(11-9-16)14-17-4-3-5-18(25-2)19(17)23;3-1(4)2(5)6/h3-5,15-16,23H,6-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 436.51 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 123132440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).