N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide

C18H21N4O2+ — CID 7434779

IUPACN-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2[nH+]c(NCCNC(=O)C3CCC3)c(C#N)cc2c1
InChIInChI=1S/C18H20N4O2/c1-24-15-5-6-16-13(10-15)9-14(11-19)17(22-16)20-7-8-21-18(23)12-3-2-4-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,22)(H,21,23)/p+1
InChIKeyVQTNSEIRWQRHKV-UHFFFAOYSA-O
MW325.39 g/mol
LogP1.86
Rot. Bonds6

About N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide

N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide (PubChem CID 7434779) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
PubChem CID7434779
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC NameN-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2[nH+]c(NCCNC(=O)C3CCC3)c(C#N)cc2c1
InChIInChI=1S/C18H20N4O2/c1-24-15-5-6-16-13(10-15)9-14(11-19)17(22-16)20-7-8-21-18(23)12-3-2-4-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,22)(H,21,23)/p+1
InChIKeyVQTNSEIRWQRHKV-UHFFFAOYSA-O
XLogP1.86
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 7421160
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]morpholine-4-carboxamide
CID 7391212
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]cyclohexanecarboxamide
CID 3217041
N-[2-[(3-methylquinolin-1-ium-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 7402612
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
CID 7219503
N-[2-[(3-cyano-6,7-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 3221678
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 23856260
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide (CID 7434779) is N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide is COc1ccc2[nH+]c(NCCNC(=O)C3CCC3)c(C#N)cc2c1.
What is the InChIKey of N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide?
The InChIKey is VQTNSEIRWQRHKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-24-15-5-6-16-13(10-15)9-14(11-19)17(22-16)20-7-8-21-18(23)12-3-2-4-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,22)(H,21,23)/p+1.
What are the key properties of N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide?
N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide has a molecular weight of 325.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 7434779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).