N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C22H29N2O3+ — CID 7324125

IUPACN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H28N2O3/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/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26)/p+1
InChIKeyMCSKUEYMGCSRFI-UHFFFAOYSA-O
MW369.49 g/mol
LogP1.90
Rot. Bonds7

About N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7324125) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7324125
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC NameN-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)ccc1O
InChIInChI=1S/C22H28N2O3/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/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26)/p+1
InChIKeyMCSKUEYMGCSRFI-UHFFFAOYSA-O
XLogP1.90
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 17388879
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251
1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054528
[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7323464
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7303839
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7324125) is N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide is CCOc1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)ccc1O.
What is the InChIKey of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is MCSKUEYMGCSRFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O3/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/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,23,26)/p+1.
What are the key properties of N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7324125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).