N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide

C17H22ClN3O — CID 42743571

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H22ClN3O/c1-12(2)17(22)21-9-4-3-8-19-15-7-10-20-16-11-13(18)5-6-14(15)16/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWAYVTUAMAMDJKF-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.85
Rot. Bonds7

About N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide (PubChem CID 42743571) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide
PubChem CID42743571
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H22ClN3O/c1-12(2)17(22)21-9-4-3-8-19-15-7-10-20-16-11-13(18)5-6-14(15)16/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWAYVTUAMAMDJKF-UHFFFAOYSA-N
XLogP3.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide (CID 42743571) is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide is CC(C)C(=O)NCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide?
The InChIKey is WAYVTUAMAMDJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)17(22)21-9-4-3-8-19-15-7-10-20-16-11-13(18)5-6-14(15)16/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide?
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide has a molecular weight of 319.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide is sourced from PubChem (CID 42743571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).