N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C21H30N6O+2 — CID 8595650

IUPACN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C21H28N6O/c28-20(17-25-11-13-27(14-12-25)21-22-8-4-9-23-21)24-19-7-10-26(16-19)15-18-5-2-1-3-6-18/h1-6,8-9,19H,7,10-17H2,(H,24,28)/p+2/t19-/m1/s1
InChIKeyOMHFHLVXXWFVGJ-LJQANCHMSA-P
MW382.51 g/mol
LogP-1.84
Rot. Bonds6

About N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8595650) has the molecular formula C21H30N6O+2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8595650
Molecular FormulaC21H30N6O+2
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C21H28N6O/c28-20(17-25-11-13-27(14-12-25)21-22-8-4-9-23-21)24-19-7-10-26(16-19)15-18-5-2-1-3-6-18/h1-6,8-9,19H,7,10-17H2,(H,24,28)/p+2/t19-/m1/s1
InChIKeyOMHFHLVXXWFVGJ-LJQANCHMSA-P
XLogP-1.84
TPSA67.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754252
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide
CID 9488578
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118982
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9451484
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
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-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8595650) is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is OMHFHLVXXWFVGJ-LJQANCHMSA-P. The full InChI is InChI=1S/C21H28N6O/c28-20(17-25-11-13-27(14-12-25)21-22-8-4-9-23-21)24-19-7-10-26(16-19)15-18-5-2-1-3-6-18/h1-6,8-9,19H,7,10-17H2,(H,24,28)/p+2/t19-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 382.51 g/mol, XLogP of -1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8595650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).