N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H23N3O4 — CID 58460381

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(N)c2c(OCC(C)NC(=O)c3ccc4c(c3)OCCO4)cccc2n1
InChIInChI=1S/C22H23N3O4/c1-13-10-16(23)21-17(24-13)4-3-5-19(21)29-12-14(2)25-22(26)15-6-7-18-20(11-15)28-9-8-27-18/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyCMNNFGSPKBNIRC-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.09
Rot. Bonds5

About N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 58460381) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID58460381
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(N)c2c(OCC(C)NC(=O)c3ccc4c(c3)OCCO4)cccc2n1
InChIInChI=1S/C22H23N3O4/c1-13-10-16(23)21-17(24-13)4-3-5-19(21)29-12-14(2)25-22(26)15-6-7-18-20(11-15)28-9-8-27-18/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyCMNNFGSPKBNIRC-UHFFFAOYSA-N
XLogP3.09
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.09
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)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 58460381) is N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(N)c2c(OCC(C)NC(=O)c3ccc4c(c3)OCCO4)cccc2n1.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CMNNFGSPKBNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-10-16(23)21-17(24-13)4-3-5-19(21)29-12-14(2)25-22(26)15-6-7-18-20(11-15)28-9-8-27-18/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,23,24)(H,25,26).
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.09, 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)oxypropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 58460381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).