N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide

C18H17N3O2 — CID 11722744

IUPACN-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide
SMILESNCC(NC(=O)c1ccc2ccccc2[n+]1[O-])c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-12-15(13-6-2-1-3-7-13)20-18(22)17-11-10-14-8-4-5-9-16(14)21(17)23/h1-11,15H,12,19H2,(H,20,22)
InChIKeyIGEXICQBXSAELZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.90
Rot. Bonds4

About N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide

N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide (PubChem CID 11722744) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide
PubChem CID11722744
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide
SMILESNCC(NC(=O)c1ccc2ccccc2[n+]1[O-])c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-12-15(13-6-2-1-3-7-13)20-18(22)17-11-10-14-8-4-5-9-16(14)21(17)23/h1-11,15H,12,19H2,(H,20,22)
InChIKeyIGEXICQBXSAELZ-UHFFFAOYSA-N
XLogP1.90
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide (CID 11722744) is N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide is NCC(NC(=O)c1ccc2ccccc2[n+]1[O-])c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The InChIKey is IGEXICQBXSAELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-12-15(13-6-2-1-3-7-13)20-18(22)17-11-10-14-8-4-5-9-16(14)21(17)23/h1-11,15H,12,19H2,(H,20,22).
What are the key properties of N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide?
N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-1-oxidoquinolin-1-ium-2-carboxamide is sourced from PubChem (CID 11722744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).