(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5 — CID 7939797

IUPAC(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-5-12-27-18-11-10-16(13-20(18)26-4-2)14-23-24-22(25)21-15-28-17-8-6-7-9-19(17)29-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14-/t21-/m0/s1
InChIKeyIYDUGLVVRNQLQR-KUOTXRDYSA-N
MW398.46 g/mol
LogP3.55
Rot. Bonds9

About (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7939797) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7939797
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-5-12-27-18-11-10-16(13-20(18)26-4-2)14-23-24-22(25)21-15-28-17-8-6-7-9-19(17)29-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14-/t21-/m0/s1
InChIKeyIYDUGLVVRNQLQR-KUOTXRDYSA-N
XLogP3.55
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238714
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897345
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332420
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7939797) is (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCCOc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1OCC.
What is the InChIKey of (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IYDUGLVVRNQLQR-KUOTXRDYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-5-12-27-18-11-10-16(13-20(18)26-4-2)14-23-24-22(25)21-15-28-17-8-6-7-9-19(17)29-21/h6-11,13-14,21H,3-5,12,15H2,1-2H3,(H,24,25)/b23-14-/t21-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7939797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).