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

C22H22N4O3 — CID 3217019

IUPACN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC
InChIInChI=1S/C22H22N4O3/c1-14-5-4-6-15-11-17(13-23)21(26-20(14)15)24-9-10-25-22(27)16-7-8-18(28-2)19(12-16)29-3/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYUTIFCZVCWLLRH-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds7

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

N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide (PubChem CID 3217019) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
PubChem CID3217019
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC
InChIInChI=1S/C22H22N4O3/c1-14-5-4-6-15-11-17(13-23)21(26-20(14)15)24-9-10-25-22(27)16-7-8-18(28-2)19(12-16)29-3/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYUTIFCZVCWLLRH-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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Related Compounds

Ssr161421
CID 10201497
N-(2-(4-Ethylpiperazin-1-yl)-4-methylquinolin-6-yl)-3,4-dimethoxybenzamide
CID 9550693
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
3,4,5-trimethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 6621232
3,4-dimethoxy-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)benzamide
CID 12005317
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-methoxybenzamide
CID 15987793
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(phenylamino)quinoline-4-carboxamide
CID 4147575
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide
CID 10097792
[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl](phenyl)methanone
CID 14069001
N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46945256
N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide
CID 3217032
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-methoxybenzamide
CID 3224090

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide (CID 3217019) is N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC.
What is the InChIKey of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is YUTIFCZVCWLLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-5-4-6-15-11-17(13-23)21(26-20(14)15)24-9-10-25-22(27)16-7-8-18(28-2)19(12-16)29-3/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide?
N-[2-[(3-cyano-8-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-8-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3217019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).