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

C25H32N2O7 — CID 126467965

IUPACN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)N(C)Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O3.C2H2O4/c1-3-28-22-15-19(9-10-21(22)26)17-25-13-11-20(12-14-25)23(27)24(2)16-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15,20,26H,3,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGZSBSWCYECQIOL-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.82
Rot. Bonds7

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

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid (PubChem CID 126467965) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
PubChem CID126467965
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
SMILESCCOc1cc(CN2CCC(C(=O)N(C)Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O3.C2H2O4/c1-3-28-22-15-19(9-10-21(22)26)17-25-13-11-20(12-14-25)23(27)24(2)16-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15,20,26H,3,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGZSBSWCYECQIOL-UHFFFAOYSA-N
XLogP2.82
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.82
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

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 3589734
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 17388879
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
[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
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638
(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 765858
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid (CID 126467965) is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid is CCOc1cc(CN2CCC(C(=O)N(C)Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?
The InChIKey is GZSBSWCYECQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.C2H2O4/c1-3-28-22-15-19(9-10-21(22)26)17-25-13-11-20(12-14-25)23(27)24(2)16-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15,20,26H,3,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid has a molecular weight of 472.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 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]-N-methylpiperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 126467965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).