ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

C17H29N5O2+2 — CID 8683566

IUPACethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-18-16(23)13-20(4-2)14-17(24)22-11-9-21(10-12-22)15-7-5-6-8-19-15/h5-8H,3-4,9-14H2,1-2H3,(H,18,23)/p+2
InChIKeyRHQJNMPQCKKPNW-UHFFFAOYSA-P
MW335.45 g/mol
LogP-1.81
Rot. Bonds7

About ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8683566) has the molecular formula C17H29N5O2+2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8683566
Molecular FormulaC17H29N5O2+2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-18-16(23)13-20(4-2)14-17(24)22-11-9-21(10-12-22)15-7-5-6-8-19-15/h5-8H,3-4,9-14H2,1-2H3,(H,18,23)/p+2
InChIKeyRHQJNMPQCKKPNW-UHFFFAOYSA-P
XLogP-1.81
TPSA71.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium
CID 8810159
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8556530
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8681352
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7462149
(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7334561
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8906582
(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341701
4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
CID 7318184

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (CID 8683566) is ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is RHQJNMPQCKKPNW-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H27N5O2/c1-3-18-16(23)13-20(4-2)14-17(24)22-11-9-21(10-12-22)15-7-5-6-8-19-15/h5-8H,3-4,9-14H2,1-2H3,(H,18,23)/p+2.
What are the key properties of ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 335.45 g/mol, XLogP of -1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8683566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).