N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide

C23H26N2O4 — CID 2930224

IUPACN-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCOc1ccc(C(NC(=O)CC(C)C)c2ccc3cccnc3c2O)cc1OC
InChIInChI=1S/C23H26N2O4/c1-14(2)12-20(26)25-21(16-8-10-18(28-3)19(13-16)29-4)17-9-7-15-6-5-11-24-22(15)23(17)27/h5-11,13-14,21,27H,12H2,1-4H3,(H,25,26)
InChIKeyPHCZZCIRGOHMGT-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.21
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide (PubChem CID 2930224) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
PubChem CID2930224
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCOc1ccc(C(NC(=O)CC(C)C)c2ccc3cccnc3c2O)cc1OC
InChIInChI=1S/C23H26N2O4/c1-14(2)12-20(26)25-21(16-8-10-18(28-3)19(13-16)29-4)17-9-7-15-6-5-11-24-22(15)23(17)27/h5-11,13-14,21,27H,12H2,1-4H3,(H,25,26)
InChIKeyPHCZZCIRGOHMGT-UHFFFAOYSA-N
XLogP4.21
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.21
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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Related Compounds

N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide
CID 3129245
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-7-quinolyl)methyl]pentanamide
CID 3129250
N-[(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]butanamide
CID 2876872
N-[(8-Hydroxy-quinolin-7-yl)-p-tolyl-methyl]-propionamide
CID 2876744
N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]pentanamide
CID 3129244
Oxyquinoline, D3, #7
CID 2877092
7-[(3,4-Dimethoxyphenyl)(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 2907152
N-[(8-Hydroxy-quinolin-7-yl)-(2-methoxy-phenyl)-methyl]-propionamide
CID 2876575
N-[(8-Hydroxy-quinolin-7-yl)-p-tolyl-methyl]-butyramide
CID 3129243
N-[1,3-benzodioxol-5-yl-(8-hydroxy-7-quinolyl)methyl]benzamide
CID 2871979
N-[(8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 2876596
N-[[4-(diethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]pentanamide
CID 2920952

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide (CID 2930224) is N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide is COc1ccc(C(NC(=O)CC(C)C)c2ccc3cccnc3c2O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The InChIKey is PHCZZCIRGOHMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(2)12-20(26)25-21(16-8-10-18(28-3)19(13-16)29-4)17-9-7-15-6-5-11-24-22(15)23(17)27/h5-11,13-14,21,27H,12H2,1-4H3,(H,25,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide has a molecular weight of 394.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 2930224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).