N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide

C22H23ClN2O4 — CID 2928707

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C22H23ClN2O4/c1-4-6-19(26)25-20(13-8-9-17(28-2)18(11-13)29-3)15-12-16(23)14-7-5-10-24-21(14)22(15)27/h5,7-12,20,27H,4,6H2,1-3H3,(H,25,26)
InChIKeyXJWSHMLACZWDDN-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.62
Rot. Bonds7

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide (PubChem CID 2928707) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide
PubChem CID2928707
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C22H23ClN2O4/c1-4-6-19(26)25-20(13-8-9-17(28-2)18(11-13)29-3)15-12-16(23)14-7-5-10-24-21(14)22(15)27/h5,7-12,20,27H,4,6H2,1-3H3,(H,25,26)
InChIKeyXJWSHMLACZWDDN-UHFFFAOYSA-N
XLogP4.62
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide (CID 2928707) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide is CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide?
The InChIKey is XJWSHMLACZWDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-6-19(26)25-20(13-8-9-17(28-2)18(11-13)29-3)15-12-16(23)14-7-5-10-24-21(14)22(15)27/h5,7-12,20,27H,4,6H2,1-3H3,(H,25,26).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide has a molecular weight of 414.89 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 2928707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).