N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide

C21H20N4O — CID 43815411

IUPACN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O/c1-14-10-15(2)18-12-17(13-22)20(25-19(18)11-14)23-8-9-24-21(26)16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyKSGJIDGCGBRSGU-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.57
Rot. Bonds5

About N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide

N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide (PubChem CID 43815411) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide
PubChem CID43815411
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O/c1-14-10-15(2)18-12-17(13-22)20(25-19(18)11-14)23-8-9-24-21(26)16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyKSGJIDGCGBRSGU-UHFFFAOYSA-N
XLogP3.57
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The IUPAC name of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide (CID 43815411) is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide is Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccc3)nc2c1.
What is the InChIKey of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The InChIKey is KSGJIDGCGBRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-10-15(2)18-12-17(13-22)20(25-19(18)11-14)23-8-9-24-21(26)16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide?
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide has a molecular weight of 344.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 43815411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).