N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

C24H30N2O7 — CID 17388879

IUPACN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)NCc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O3.C2H2O4/c1-2-27-21-14-18(8-9-20(21)25)16-24-12-10-19(11-13-24)22(26)23-15-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyGTFDRJBFAOLTIK-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.47
Rot. Bonds7

About N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 17388879) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID17388879
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)NCc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O3.C2H2O4/c1-2-27-21-14-18(8-9-20(21)25)16-24-12-10-19(11-13-24)22(26)23-15-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyGTFDRJBFAOLTIK-UHFFFAOYSA-N
XLogP2.47
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 126467965
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328645
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 3589734
N-[(4-ethoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 46774651
[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 126467826
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1080800
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (CID 17388879) is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is CCOc1cc(CN2CCC(C(=O)NCc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is GTFDRJBFAOLTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C2H2O4/c1-2-27-21-14-18(8-9-20(21)25)16-24-12-10-19(11-13-24)22(26)23-15-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26);(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 458.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 17388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).