[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid

C23H34N2O7 — CID 126467826

IUPAC[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O3.C2H2O4/c1-3-26-20-14-17(4-5-19(20)24)15-22-10-8-18(9-11-22)21(25)23-12-6-16(2)7-13-23;3-1(4)2(5)6/h4-5,14,16,18,24H,3,6-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBWZXFCRUSWEXQT-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.42
Rot. Bonds5

About [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid

[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 126467826) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
PubChem CID126467826
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O3.C2H2O4/c1-3-26-20-14-17(4-5-19(20)24)15-22-10-8-18(9-11-22)21(25)23-12-6-16(2)7-13-23;3-1(4)2(5)6/h4-5,14,16,18,24H,3,6-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBWZXFCRUSWEXQT-UHFFFAOYSA-N
XLogP2.42
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.42
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

1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 17388879
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 126467965
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 3589734
(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 126468803
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (CID 126467826) is [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid is CCOc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is BWZXFCRUSWEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.C2H2O4/c1-3-26-20-14-17(4-5-19(20)24)15-22-10-8-18(9-11-22)21(25)23-12-6-16(2)7-13-23;3-1(4)2(5)6/h4-5,14,16,18,24H,3,6-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 450.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 126467826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).