(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H28N4O2+2 — CID 9446138

IUPAC(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N4O2/c1-15-7-8-18(26-3)17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-6-4-5-9-21-19/h4-9,14,16H,10-13H2,1-3H3,(H,22,25)/p+2/t16-/m0/s1
InChIKeyQITCSMAPFGCWNH-INIZCTEOSA-P
MW356.47 g/mol
LogP0.55
Rot. Bonds5

About (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9446138) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9446138
Molecular FormulaC20H28N4O2+2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N4O2/c1-15-7-8-18(26-3)17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-6-4-5-9-21-19/h4-9,14,16H,10-13H2,1-3H3,(H,22,25)/p+2/t16-/m0/s1
InChIKeyQITCSMAPFGCWNH-INIZCTEOSA-P
XLogP0.55
TPSA60.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495106
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9432648

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9446138) is (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is COc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is QITCSMAPFGCWNH-INIZCTEOSA-P. The full InChI is InChI=1S/C20H26N4O2/c1-15-7-8-18(26-3)17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-6-4-5-9-21-19/h4-9,14,16H,10-13H2,1-3H3,(H,22,25)/p+2/t16-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 356.47 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9446138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).