N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide

C17H26N3O2+ — CID 7330201

IUPACN'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide
SMILESCCc1ccccc1NC(=O)C(=O)NC[C@H]1CCC[NH+]1CC
InChIInChI=1S/C17H25N3O2/c1-3-13-8-5-6-10-15(13)19-17(22)16(21)18-12-14-9-7-11-20(14)4-2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t14-/m1/s1
InChIKeyISIGWJLJZFEMRK-CQSZACIVSA-O
MW304.41 g/mol
LogP0.37
Rot. Bonds5

About N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide

N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide (PubChem CID 7330201) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide
PubChem CID7330201
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC NameN'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide
SMILESCCc1ccccc1NC(=O)C(=O)NC[C@H]1CCC[NH+]1CC
InChIInChI=1S/C17H25N3O2/c1-3-13-8-5-6-10-15(13)19-17(22)16(21)18-12-14-9-7-11-20(14)4-2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t14-/m1/s1
InChIKeyISIGWJLJZFEMRK-CQSZACIVSA-O
XLogP0.37
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide?
The IUPAC name of N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide (CID 7330201) is N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide is CCc1ccccc1NC(=O)C(=O)NC[C@H]1CCC[NH+]1CC.
What is the InChIKey of N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide?
The InChIKey is ISIGWJLJZFEMRK-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-3-13-8-5-6-10-15(13)19-17(22)16(21)18-12-14-9-7-11-20(14)4-2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t14-/m1/s1.
What are the key properties of N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide?
N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide has a molecular weight of 304.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide is sourced from PubChem (CID 7330201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).