N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide

C17H21N4O+ — CID 7434764

IUPACN-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
SMILESCCC(=O)NCCCNc1[nH+]c2c(C)cccc2cc1C#N
InChIInChI=1S/C17H20N4O/c1-3-15(22)19-8-5-9-20-17-14(11-18)10-13-7-4-6-12(2)16(13)21-17/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21)/p+1
InChIKeySEONXVBLGCGMKL-UHFFFAOYSA-O
MW297.38 g/mol
LogP2.16
Rot. Bonds6

About N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide

N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide (PubChem CID 7434764) has the molecular formula C17H21N4O+ and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
PubChem CID7434764
Molecular FormulaC17H21N4O+
Molecular Weight297.38 g/mol
Exact Mass297.17
IUPAC NameN-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
SMILESCCC(=O)NCCCNc1[nH+]c2c(C)cccc2cc1C#N
InChIInChI=1S/C17H20N4O/c1-3-15(22)19-8-5-9-20-17-14(11-18)10-13-7-4-6-12(2)16(13)21-17/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21)/p+1
InChIKeySEONXVBLGCGMKL-UHFFFAOYSA-O
XLogP2.16
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
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-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
CID 7434760
N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
CID 7434776
1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434681
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
1-[2-[(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682
1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea
CID 7421154
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 7434779
4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
CID 7434746
methyl 6-(2-cyano-6-methylanilino)hexanoate
CID 107111714
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide?
The IUPAC name of N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide (CID 7434764) is N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide.
What is the SMILES notation for N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide?
The canonical SMILES for N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide is CCC(=O)NCCCNc1[nH+]c2c(C)cccc2cc1C#N.
What is the InChIKey of N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide?
The InChIKey is SEONXVBLGCGMKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O/c1-3-15(22)19-8-5-9-20-17-14(11-18)10-13-7-4-6-12(2)16(13)21-17/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21)/p+1.
What are the key properties of N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide?
N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide has a molecular weight of 297.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide is sourced from PubChem (CID 7434764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).