(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C20H26N4O+2 — CID 9035564

IUPAC(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(NC1CC1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H24N4O/c25-20(22-17-9-10-17)19(16-6-2-1-3-7-16)24-14-12-23(13-15-24)18-8-4-5-11-21-18/h1-8,11,17,19H,9-10,12-15H2,(H,22,25)/p+2/t19-/m0/s1
InChIKeyWKIMBDQIWUYMFE-IBGZPJMESA-P
MW338.45 g/mol
LogP0.23
Rot. Bonds5

About (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 9035564) has the molecular formula C20H26N4O+2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID9035564
Molecular FormulaC20H26N4O+2
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(NC1CC1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H24N4O/c25-20(22-17-9-10-17)19(16-6-2-1-3-7-16)24-14-12-23(13-15-24)18-8-4-5-11-21-18/h1-8,11,17,19H,9-10,12-15H2,(H,22,25)/p+2/t19-/m0/s1
InChIKeyWKIMBDQIWUYMFE-IBGZPJMESA-P
XLogP0.23
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 9035564) is (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(NC1CC1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is WKIMBDQIWUYMFE-IBGZPJMESA-P. The full InChI is InChI=1S/C20H24N4O/c25-20(22-17-9-10-17)19(16-6-2-1-3-7-16)24-14-12-23(13-15-24)18-8-4-5-11-21-18/h1-8,11,17,19H,9-10,12-15H2,(H,22,25)/p+2/t19-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 338.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9035564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).