4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide

C26H37N4O4+ — CID 42085583

IUPAC4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide
SMILESCOc1cc(CCC2CCN(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2)cc(OC)c1
InChIInChI=1S/C26H36N4O4/c1-32-23-15-21(16-24(17-23)33-2)4-3-20-7-9-30(10-8-20)26(31)28-19-22-5-6-25(27-18-22)29-11-13-34-14-12-29/h5-6,15-18,20H,3-4,7-14,19H2,1-2H3,(H,28,31)/p+1
InChIKeyIBFSGJDJCKXXDL-UHFFFAOYSA-O
MW469.61 g/mol
LogP2.91
Rot. Bonds8

About 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide

4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide (PubChem CID 42085583) has the molecular formula C26H37N4O4+ and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide
PubChem CID42085583
Molecular FormulaC26H37N4O4+
Molecular Weight469.61 g/mol
Exact Mass469.28
IUPAC Name4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide
SMILESCOc1cc(CCC2CCN(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2)cc(OC)c1
InChIInChI=1S/C26H36N4O4/c1-32-23-15-21(16-24(17-23)33-2)4-3-20-7-9-30(10-8-20)26(31)28-19-22-5-6-25(27-18-22)29-11-13-34-14-12-29/h5-6,15-18,20H,3-4,7-14,19H2,1-2H3,(H,28,31)/p+1
InChIKeyIBFSGJDJCKXXDL-UHFFFAOYSA-O
XLogP2.91
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
2-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16597671
[4-(aminomethyl)oxan-4-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 120920469
2-amino-1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 120984497
2-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 18281050
methyl 2-[1-[(4-methoxyphenyl)methylcarbamoyl]piperidin-4-yl]sulfonylacetate
CID 71809168
N-[(4-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 20907522
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125150871
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
2-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 18137192
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide (CID 42085583) is 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide is COc1cc(CCC2CCN(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2)cc(OC)c1.
What is the InChIKey of 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide?
The InChIKey is IBFSGJDJCKXXDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H36N4O4/c1-32-23-15-21(16-24(17-23)33-2)4-3-20-7-9-30(10-8-20)26(31)28-19-22-5-6-25(27-18-22)29-11-13-34-14-12-29/h5-6,15-18,20H,3-4,7-14,19H2,1-2H3,(H,28,31)/p+1.
What are the key properties of 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide?
4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethoxyphenyl)ethyl]-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 42085583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).