N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide

C15H17N4O+ — CID 7434726

IUPACN-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1[nH+]c2cc(C)ccc2cc1C#N
InChIInChI=1S/C15H16N4O/c1-10-3-4-12-8-13(9-16)15(19-14(12)7-10)18-6-5-17-11(2)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H,18,19)/p+1
InChIKeyREQZFMCWMOEZOK-UHFFFAOYSA-O
MW269.33 g/mol
LogP1.38
Rot. Bonds4

About N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide

N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide (PubChem CID 7434726) has the molecular formula C15H17N4O+ and a molecular weight of 269.33 g/mol. Its IUPAC name is N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
PubChem CID7434726
Molecular FormulaC15H17N4O+
Molecular Weight269.33 g/mol
Exact Mass269.14
IUPAC NameN-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1[nH+]c2cc(C)ccc2cc1C#N
InChIInChI=1S/C15H16N4O/c1-10-3-4-12-8-13(9-16)15(19-14(12)7-10)18-6-5-17-11(2)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H,18,19)/p+1
InChIKeyREQZFMCWMOEZOK-UHFFFAOYSA-O
XLogP1.38
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide (CID 7434726) is N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide is CC(=O)NCCNc1[nH+]c2cc(C)ccc2cc1C#N.
What is the InChIKey of N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide?
The InChIKey is REQZFMCWMOEZOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O/c1-10-3-4-12-8-13(9-16)15(19-14(12)7-10)18-6-5-17-11(2)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H,18,19)/p+1.
What are the key properties of N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide?
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide has a molecular weight of 269.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 7434726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).