N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide

C17H21N4O+ — CID 7434760

IUPACN-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C17H20N4O/c1-4-15(22)19-7-8-20-17-14(10-18)9-13-6-5-11(2)12(3)16(13)21-17/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,21)/p+1
InChIKeyOXYNLJUIEIWJIU-UHFFFAOYSA-O
MW297.38 g/mol
LogP2.08
Rot. Bonds5

About N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide

N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide (PubChem CID 7434760) has the molecular formula C17H21N4O+ and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
PubChem CID7434760
Molecular FormulaC17H21N4O+
Molecular Weight297.38 g/mol
Exact Mass297.17
IUPAC NameN-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
SMILESCCC(=O)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C17H20N4O/c1-4-15(22)19-7-8-20-17-14(10-18)9-13-6-5-11(2)12(3)16(13)21-17/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,21)/p+1
InChIKeyOXYNLJUIEIWJIU-UHFFFAOYSA-O
XLogP2.08
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
CID 7434764
1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434681
N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
CID 7434776
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
1-[2-[(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682
4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
CID 7434746
N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 7434779
3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]morpholine-4-carboxamide
CID 7391212
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
CID 7390661
N-[2-[(3-cyano-6,7-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 3221678

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide?
The IUPAC name of N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide (CID 7434760) is N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide?
The canonical SMILES for N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide is CCC(=O)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N.
What is the InChIKey of N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide?
The InChIKey is OXYNLJUIEIWJIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O/c1-4-15(22)19-7-8-20-17-14(10-18)9-13-6-5-11(2)12(3)16(13)21-17/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H,20,21)/p+1.
What are the key properties of N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide?
N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide has a molecular weight of 297.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 7434760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).