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

C22H21N3O2 — CID 3224085

IUPAC2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate
SMILESCc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIInChI=1S/C22H21N3O2/c1-14-10-16(3)19-12-17(13-23)21(25-20(19)11-14)24-8-9-27-22(26)18-7-5-4-6-15(18)2/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)
InChIKeyKQPIFLSXABRUQY-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.30
Rot. Bonds5

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

2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate (PubChem CID 3224085) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate
PubChem CID3224085
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate
SMILESCc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIInChI=1S/C22H21N3O2/c1-14-10-16(3)19-12-17(13-23)21(25-20(19)11-14)24-8-9-27-22(26)18-7-5-4-6-15(18)2/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)
InChIKeyKQPIFLSXABRUQY-UHFFFAOYSA-N
XLogP4.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate?
The IUPAC name of 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate (CID 3224085) is 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate.
What is the SMILES notation for 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate?
The canonical SMILES for 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate is Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1.
What is the InChIKey of 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate?
The InChIKey is KQPIFLSXABRUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-10-16(3)19-12-17(13-23)21(25-20(19)11-14)24-8-9-27-22(26)18-7-5-4-6-15(18)2/h4-7,10-12H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate?
2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate has a molecular weight of 359.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl 2-methylbenzoate is sourced from PubChem (CID 3224085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).