N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide

C22H21N3O4 — CID 164865668

IUPACN-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc2[nH]c(=O)oc2c1)c1cc(C)c2cccnc2c1O
InChIInChI=1S/C22H21N3O4/c1-3-5-18(26)25-19(13-7-8-16-17(11-13)29-22(28)24-16)15-10-12(2)14-6-4-9-23-20(14)21(15)27/h4,6-11,19,27H,3,5H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyPTSMPPBSYFZHIM-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.69
Rot. Bonds5

About N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide

N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide (PubChem CID 164865668) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
PubChem CID164865668
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc2[nH]c(=O)oc2c1)c1cc(C)c2cccnc2c1O
InChIInChI=1S/C22H21N3O4/c1-3-5-18(26)25-19(13-7-8-16-17(11-13)29-22(28)24-16)15-10-12(2)14-6-4-9-23-20(14)21(15)27/h4,6-11,19,27H,3,5H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyPTSMPPBSYFZHIM-UHFFFAOYSA-N
XLogP3.69
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide with MolForge

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Related Compounds

N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865676
N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 167170583
4-amino-N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 171433993
N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
CID 164865661
N-[(5-acetyl-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865631
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methoxyphenyl)methyl]butanamide
CID 164865561
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
N-[(8-hydroxy-5-pyrrolidin-1-ylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865667
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
6-[ethylamino-(2-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492593

Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The IUPAC name of N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide (CID 164865668) is N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide.
What is the SMILES notation for N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The canonical SMILES for N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide is CCCC(=O)NC(c1ccc2[nH]c(=O)oc2c1)c1cc(C)c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The InChIKey is PTSMPPBSYFZHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-5-18(26)25-19(13-7-8-16-17(11-13)29-22(28)24-16)15-10-12(2)14-6-4-9-23-20(14)21(15)27/h4,6-11,19,27H,3,5H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide has a molecular weight of 391.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide is sourced from PubChem (CID 164865668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).