N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide

C22H22N4O3 — CID 3217032

IUPACN-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1OC
InChIInChI=1S/C22H22N4O3/c1-14-4-6-18-16(10-14)11-17(13-23)21(26-18)24-8-9-25-22(27)15-5-7-19(28-2)20(12-15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAYYIGRQBAFQJNP-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds7

About N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide

N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide (PubChem CID 3217032) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
PubChem CID3217032
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1OC
InChIInChI=1S/C22H22N4O3/c1-14-4-6-18-16(10-14)11-17(13-23)21(26-18)24-8-9-25-22(27)15-5-7-19(28-2)20(12-15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAYYIGRQBAFQJNP-UHFFFAOYSA-N
XLogP3.27
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide (CID 3217032) is N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1OC.
What is the InChIKey of N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is AYYIGRQBAFQJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-4-6-18-16(10-14)11-17(13-23)21(26-18)24-8-9-25-22(27)15-5-7-19(28-2)20(12-15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 390.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3217032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).