N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C23H25N3O4 — CID 58460435

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cc(N)c2c(OCC(C)(C)NC(=O)c3cccc4c3OCCO4)cccc2n1
InChIInChI=1S/C23H25N3O4/c1-14-12-16(24)20-17(25-14)7-5-8-18(20)30-13-23(2,3)26-22(27)15-6-4-9-19-21(15)29-11-10-28-19/h4-9,12H,10-11,13H2,1-3H3,(H2,24,25)(H,26,27)
InChIKeyUTGUFBTYHPMAOY-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.48
Rot. Bonds5

About N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 58460435) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID58460435
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cc(N)c2c(OCC(C)(C)NC(=O)c3cccc4c3OCCO4)cccc2n1
InChIInChI=1S/C23H25N3O4/c1-14-12-16(24)20-17(25-14)7-5-8-18(20)30-13-23(2,3)26-22(27)15-6-4-9-19-21(15)29-11-10-28-19/h4-9,12H,10-11,13H2,1-3H3,(H2,24,25)(H,26,27)
InChIKeyUTGUFBTYHPMAOY-UHFFFAOYSA-N
XLogP3.48
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 58460435) is N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1cc(N)c2c(OCC(C)(C)NC(=O)c3cccc4c3OCCO4)cccc2n1.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is UTGUFBTYHPMAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-12-16(24)20-17(25-14)7-5-8-18(20)30-13-23(2,3)26-22(27)15-6-4-9-19-21(15)29-11-10-28-19/h4-9,12H,10-11,13H2,1-3H3,(H2,24,25)(H,26,27).
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 58460435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).