2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

C21H35N3O2+2 — CID 8541939

IUPAC2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)C1
InChIInChI=1S/C21H33N3O2/c1-17-11-18(2)14-24(13-17)16-21(25)22-12-19-3-5-20(6-4-19)15-23-7-9-26-10-8-23/h3-6,17-18H,7-16H2,1-2H3,(H,22,25)/p+2/t17-,18+
InChIKeyPNWUMWPHJVCZIM-HDICACEKSA-P
MW361.53 g/mol
LogP-0.72
Rot. Bonds6

About 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8541939) has the molecular formula C21H35N3O2+2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
PubChem CID8541939
Molecular FormulaC21H35N3O2+2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)C1
InChIInChI=1S/C21H33N3O2/c1-17-11-18(2)14-24(13-17)16-21(25)22-12-19-3-5-20(6-4-19)15-23-7-9-26-10-8-23/h3-6,17-18H,7-16H2,1-2H3,(H,22,25)/p+2/t17-,18+
InChIKeyPNWUMWPHJVCZIM-HDICACEKSA-P
XLogP-0.72
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-Morpholineacetamide, N-(phenylmethyl)-
CID 2958814
1-Piperidineacetamide, 4-methyl-N-(phenylmethyl)-
CID 972703
N1-benzyl-N2-(3-morpholinopropyl)oxalamide
CID 2291099
2-[(1-Benzylpiperidin-4-yl)amino]-1-(piperidin-1-yl)ethan-1-one
CID 10381005
Bn-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162654297
1-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 2106397
4-methyl-N-{2-[(morpholin-4-ylacetyl)amino]ethyl}benzamide
CID 2899073
1-(4-methylbenzyl)-N-(3-morpholin-4-ylpropyl)-5-oxoprolinamide
CID 3236574
N-(4-methylbenzyl)-1-(morpholin-4-ylsulfonyl)piperidine-4-carboxamide
CID 3238307
N-cyclohexyl-2-morpholin-4-yl-2-phenylacetamide
CID 3240341
N-benzyl-1-(morpholin-4-ylsulfonyl)piperidine-4-carboxamide
CID 3245094
N-[(4-methylphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 3947032

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (CID 8541939) is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is C[C@@H]1C[C@H](C)C[NH+](CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is PNWUMWPHJVCZIM-HDICACEKSA-P. The full InChI is InChI=1S/C21H33N3O2/c1-17-11-18(2)14-24(13-17)16-21(25)22-12-19-3-5-20(6-4-19)15-23-7-9-26-10-8-23/h3-6,17-18H,7-16H2,1-2H3,(H,22,25)/p+2/t17-,18+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 361.53 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8541939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).