N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide

C21H20N4O2 — CID 24746978

IUPACN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1
InChIInChI=1S/C21H20N4O2/c1-14-4-3-5-16-12-17(13-22)20(25-19(14)16)23-10-11-24-21(26)15-6-8-18(27-2)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRNIUOPPRTMOPAE-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.27
Rot. Bonds6

About N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide

N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide (PubChem CID 24746978) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide
PubChem CID24746978
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1
InChIInChI=1S/C21H20N4O2/c1-14-4-3-5-16-12-17(13-22)20(25-19(14)16)23-10-11-24-21(26)15-6-8-18(27-2)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRNIUOPPRTMOPAE-UHFFFAOYSA-N
XLogP3.27
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide (CID 24746978) is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1.
What is the InChIKey of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide?
The InChIKey is RNIUOPPRTMOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-4-3-5-16-12-17(13-22)20(25-19(14)16)23-10-11-24-21(26)15-6-8-18(27-2)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide?
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide has a molecular weight of 360.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 24746978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).