N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C24H31N3O+2 — CID 8754252

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O/c28-24(19-26-14-11-22(12-15-26)21-9-5-2-6-10-21)25-23-13-16-27(18-23)17-20-7-3-1-4-8-20/h1-11,23H,12-19H2,(H,25,28)/p+2/t23-/m0/s1
InChIKeyNHQDOARTDWLNMZ-QHCPKHFHSA-P
MW377.53 g/mol
LogP0.33
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 8754252) has the molecular formula C24H31N3O+2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID8754252
Molecular FormulaC24H31N3O+2
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CC=C(c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O/c28-24(19-26-14-11-22(12-15-26)21-9-5-2-6-10-21)25-23-13-16-27(18-23)17-20-7-3-1-4-8-20/h1-11,23H,12-19H2,(H,25,28)/p+2/t23-/m0/s1
InChIKeyNHQDOARTDWLNMZ-QHCPKHFHSA-P
XLogP0.33
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
CID 8597268
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754286
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
CID 11934736
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488636
methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
CID 8754386
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 8754252) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is O=C(C[NH+]1CC=C(c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is NHQDOARTDWLNMZ-QHCPKHFHSA-P. The full InChI is InChI=1S/C24H29N3O/c28-24(19-26-14-11-22(12-15-26)21-9-5-2-6-10-21)25-23-13-16-27(18-23)17-20-7-3-1-4-8-20/h1-11,23H,12-19H2,(H,25,28)/p+2/t23-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 377.53 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8754252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).