N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide

C17H22ClN3O2 — CID 166510856

IUPACN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide
SMILESCCCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O
InChIInChI=1S/C17H22ClN3O2/c1-4-7-13(22)21-15-14(19-10-17(2,3)23)11-8-5-6-9-12(11)20-16(15)18/h5-6,8-9,23H,4,7,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyKELCHBYIWVVMCX-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.81
Rot. Bonds6

About N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide

N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide (PubChem CID 166510856) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide
PubChem CID166510856
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide
SMILESCCCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O
InChIInChI=1S/C17H22ClN3O2/c1-4-7-13(22)21-15-14(19-10-17(2,3)23)11-8-5-6-9-12(11)20-16(15)18/h5-6,8-9,23H,4,7,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyKELCHBYIWVVMCX-UHFFFAOYSA-N
XLogP3.81
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide?
The IUPAC name of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide (CID 166510856) is N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide.
What is the SMILES notation for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide?
The canonical SMILES for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide is CCCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O.
What is the InChIKey of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide?
The InChIKey is KELCHBYIWVVMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-4-7-13(22)21-15-14(19-10-17(2,3)23)11-8-5-6-9-12(11)20-16(15)18/h5-6,8-9,23H,4,7,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide?
N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide has a molecular weight of 335.84 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]butanamide is sourced from PubChem (CID 166510856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).