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

C19H22N4O — CID 654217

IUPACN-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C
InChIInChI=1S/C19H22N4O/c1-12-6-7-15-10-16(11-20)18(23-17(15)13(12)2)21-8-9-22-19(24)14-4-3-5-14/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPWXOYEXDANQRIV-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.05
Rot. Bonds5

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

N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide (PubChem CID 654217) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
PubChem CID654217
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C
InChIInChI=1S/C19H22N4O/c1-12-6-7-15-10-16(11-20)18(23-17(15)13(12)2)21-8-9-22-19(24)14-4-3-5-14/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPWXOYEXDANQRIV-UHFFFAOYSA-N
XLogP3.05
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide (CID 654217) is N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide is Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C.
What is the InChIKey of N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide?
The InChIKey is PWXOYEXDANQRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-12-6-7-15-10-16(11-20)18(23-17(15)13(12)2)21-8-9-22-19(24)14-4-3-5-14/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide?
N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 654217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).