(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide

C20H17N3O4 — CID 5436399

IUPAC(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide
SMILESC[C@@H](Oc1cccc2cccnc12)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O4/c1-13(27-17-6-2-4-15-5-3-9-21-19(15)17)20(24)23-22-11-14-7-8-16-18(10-14)26-12-25-16/h2-11,13H,12H2,1H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeyTWIOQZWYENBSIJ-MYSNOUKZSA-N
MW363.37 g/mol
LogP2.88
Rot. Bonds5

About (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide

(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide (PubChem CID 5436399) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide
PubChem CID5436399
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide
SMILESC[C@@H](Oc1cccc2cccnc12)C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O4/c1-13(27-17-6-2-4-15-5-3-9-21-19(15)17)20(24)23-22-11-14-7-8-16-18(10-14)26-12-25-16/h2-11,13H,12H2,1H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeyTWIOQZWYENBSIJ-MYSNOUKZSA-N
XLogP2.88
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 135726830
(2R)-N-[(Z)-pyridin-3-ylmethylideneamino]-2-quinolin-8-yloxypropanamide
CID 40543766
N-(furan-2-ylmethylideneamino)-2-quinolin-8-yloxypropanamide
CID 4612942
(2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 136914131
(2R)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 135763620
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 136909081
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
(2R)-2-[2-methoxy-4-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 41271108
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447
2-naphthalen-2-yloxy-N-(quinolin-8-ylmethylideneamino)propanamide
CID 2867106
(2R)-N-[(Z)-naphthalen-2-ylmethylideneamino]-2-naphthalen-1-yloxypropanamide
CID 7039270

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide?
The IUPAC name of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide (CID 5436399) is (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide.
What is the SMILES notation for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide?
The canonical SMILES for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide is C[C@@H](Oc1cccc2cccnc12)C(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide?
The InChIKey is TWIOQZWYENBSIJ-MYSNOUKZSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-13(27-17-6-2-4-15-5-3-9-21-19(15)17)20(24)23-22-11-14-7-8-16-18(10-14)26-12-25-16/h2-11,13H,12H2,1H3,(H,23,24)/b22-11-/t13-/m1/s1.
What are the key properties of (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide?
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide has a molecular weight of 363.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-quinolin-8-yloxypropanamide is sourced from PubChem (CID 5436399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).