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

C22H22N4O2 — CID 3224090

IUPACN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIInChI=1S/C22H22N4O2/c1-14-9-15(2)19-12-17(13-23)21(26-20(19)10-14)24-7-8-25-22(27)16-5-4-6-18(11-16)28-3/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyTZGJSWWPNARXQC-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.57
Rot. Bonds6

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

N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide (PubChem CID 3224090) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide
PubChem CID3224090
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIInChI=1S/C22H22N4O2/c1-14-9-15(2)19-12-17(13-23)21(26-20(19)10-14)24-7-8-25-22(27)16-5-4-6-18(11-16)28-3/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyTZGJSWWPNARXQC-UHFFFAOYSA-N
XLogP3.57
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.57
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-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide (CID 3224090) is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1.
What is the InChIKey of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide?
The InChIKey is TZGJSWWPNARXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-9-15(2)19-12-17(13-23)21(26-20(19)10-14)24-7-8-25-22(27)16-5-4-6-18(11-16)28-3/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide?
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide has a molecular weight of 374.44 g/mol, XLogP of 3.57, 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-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 3224090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).