N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide

C21H21N3O4 — CID 5209504

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCc2ccccc21)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c25-20(23-22-13-15-7-8-18-19(12-15)28-14-27-18)9-10-21(26)24-11-3-5-16-4-1-2-6-17(16)24/h1-2,4,6-8,12-13H,3,5,9-11,14H2,(H,23,25)
InChIKeyGMVFEJLHTQCVFN-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.62
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide (PubChem CID 5209504) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
PubChem CID5209504
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCc2ccccc21)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c25-20(23-22-13-15-7-8-18-19(12-15)28-14-27-18)9-10-21(26)24-11-3-5-16-4-1-2-6-17(16)24/h1-2,4,6-8,12-13H,3,5,9-11,14H2,(H,23,25)
InChIKeyGMVFEJLHTQCVFN-UHFFFAOYSA-N
XLogP2.62
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-ethoxyphenyl)methylideneamino]-4-oxobutanamide
CID 5209302
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxo-N-(pyridin-3-ylmethylideneamino)butanamide
CID 5209307
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
CID 5253773
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113132893
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide (CID 5209504) is N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCCc2ccccc21)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide?
The InChIKey is GMVFEJLHTQCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(23-22-13-15-7-8-18-19(12-15)28-14-27-18)9-10-21(26)24-11-3-5-16-4-1-2-6-17(16)24/h1-2,4,6-8,12-13H,3,5,9-11,14H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide has a molecular weight of 379.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 5209504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).