(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18N2O4 — CID 9391780

IUPAC(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C18H18N2O4/c1-11-8-13(11)14-7-6-12(23-14)9-19-20-18(21)17-10-22-15-4-2-3-5-16(15)24-17/h2-7,9,11,13,17H,8,10H2,1H3,(H,20,21)/b19-9-/t11-,13+,17-/m0/s1
InChIKeyLUWNKFZMAKDEPM-CESDHSTPSA-N
MW326.35 g/mol
LogP2.69
Rot. Bonds4

About (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9391780) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9391780
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C18H18N2O4/c1-11-8-13(11)14-7-6-12(23-14)9-19-20-18(21)17-10-22-15-4-2-3-5-16(15)24-17/h2-7,9,11,13,17H,8,10H2,1H3,(H,20,21)/b19-9-/t11-,13+,17-/m0/s1
InChIKeyLUWNKFZMAKDEPM-CESDHSTPSA-N
XLogP2.69
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.69
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

(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 7256296
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7237568
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9391780) is (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1C[C@H]1c1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)o1.
What is the InChIKey of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LUWNKFZMAKDEPM-CESDHSTPSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-8-13(11)14-7-6-12(23-14)9-19-20-18(21)17-10-22-15-4-2-3-5-16(15)24-17/h2-7,9,11,13,17H,8,10H2,1H3,(H,20,21)/b19-9-/t11-,13+,17-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).