(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide

C24H32N4O3 — CID 56858839

IUPAC(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2ccc(C)nc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H32N4O3/c1-18-8-9-23(13-27-18)31-17-21-12-22(24(30)26-11-10-25-19(2)29)16-28(15-21)14-20-6-4-3-5-7-20/h3-9,13,21-22H,10-12,14-17H2,1-2H3,(H,25,29)(H,26,30)/t21-,22+/m0/s1
InChIKeyRHBIMCBFPISGTI-FCHUYYIVSA-N
MW424.55 g/mol
LogP2.16
Rot. Bonds9

About (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide

(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide (PubChem CID 56858839) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
PubChem CID56858839
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2ccc(C)nc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H32N4O3/c1-18-8-9-23(13-27-18)31-17-21-12-22(24(30)26-11-10-25-19(2)29)16-28(15-21)14-20-6-4-3-5-7-20/h3-9,13,21-22H,10-12,14-17H2,1-2H3,(H,25,29)(H,26,30)/t21-,22+/m0/s1
InChIKeyRHBIMCBFPISGTI-FCHUYYIVSA-N
XLogP2.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 131902956
(3R,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56856860
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853072
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 56858161
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56856511
(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56859162
(3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56858385
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56856945
(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 56859660
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]methanone
CID 56857916
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide (CID 56858839) is (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide is CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2ccc(C)nc2)CN(Cc2ccccc2)C1.
What is the InChIKey of (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?
The InChIKey is RHBIMCBFPISGTI-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18-8-9-23(13-27-18)31-17-21-12-22(24(30)26-11-10-25-19(2)29)16-28(15-21)14-20-6-4-3-5-7-20/h3-9,13,21-22H,10-12,14-17H2,1-2H3,(H,25,29)(H,26,30)/t21-,22+/m0/s1.
What are the key properties of (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?
(3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(2-acetamidoethyl)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56858839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).