N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H27N3O4 — CID 3253301

IUPACN-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCNC(=O)CN(C(=O)C1COc2ccccc2O1)c1cnc2ccccc2c1
InChIInChI=1S/C25H27N3O4/c1-17(2)11-12-26-24(29)15-28(19-13-18-7-3-4-8-20(18)27-14-19)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyVCCXWDKBIHCOKQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.57
Rot. Bonds7

About N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3253301) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3253301
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCNC(=O)CN(C(=O)C1COc2ccccc2O1)c1cnc2ccccc2c1
InChIInChI=1S/C25H27N3O4/c1-17(2)11-12-26-24(29)15-28(19-13-18-7-3-4-8-20(18)27-14-19)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyVCCXWDKBIHCOKQ-UHFFFAOYSA-N
XLogP3.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307091
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9367908
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307046
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3R)-N-[(1S)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307101
(3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307103
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319
N-benzyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904694
(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8501078
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3253301) is N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CCNC(=O)CN(C(=O)C1COc2ccccc2O1)c1cnc2ccccc2c1.
What is the InChIKey of N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VCCXWDKBIHCOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17(2)11-12-26-24(29)15-28(19-13-18-7-3-4-8-20(18)27-14-19)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylamino)-2-oxoethyl]-N-quinolin-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).