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

C21H21ClN2O4 — CID 2921752

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C21H21ClN2O4/c1-4-18(25)24-19(12-7-8-16(27-2)17(10-12)28-3)14-11-15(22)13-6-5-9-23-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,24,25)
InChIKeyZMWXCFUGRBATKA-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.23
Rot. Bonds6

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

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 2921752) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID2921752
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C21H21ClN2O4/c1-4-18(25)24-19(12-7-8-16(27-2)17(10-12)28-3)14-11-15(22)13-6-5-9-23-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,24,25)
InChIKeyZMWXCFUGRBATKA-UHFFFAOYSA-N
XLogP4.23
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide (CID 2921752) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide is CCC(=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]propanamide?
The InChIKey is ZMWXCFUGRBATKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-4-18(25)24-19(12-7-8-16(27-2)17(10-12)28-3)14-11-15(22)13-6-5-9-23-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,24,25).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 400.86 g/mol, XLogP of 4.23, 6 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]propanamide is sourced from PubChem (CID 2921752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).