(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N2O3 — CID 7530045

IUPAC(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C1/CCc2ccccc21)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H16N2O3/c21-18(17-11-22-15-7-3-4-8-16(15)23-17)20-19-14-10-9-12-5-1-2-6-13(12)14/h1-8,17H,9-11H2,(H,20,21)/b19-14-/t17-/m1/s1
InChIKeyABAMQGNQRUWWAT-SQFNAUOLSA-N
MW308.34 g/mol
LogP2.29
Rot. Bonds2

About (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7530045) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7530045
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C1/CCc2ccccc21)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H16N2O3/c21-18(17-11-22-15-7-3-4-8-16(15)23-17)20-19-14-10-9-12-5-1-2-6-13(12)14/h1-8,17H,9-11H2,(H,20,21)/b19-14-/t17-/m1/s1
InChIKeyABAMQGNQRUWWAT-SQFNAUOLSA-N
XLogP2.29
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(fluoren-9-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4205258
N-(cyclopentylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3712198
(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7716368
N-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3976015
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237800
(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237807
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94866180
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7530045) is (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C1/CCc2ccccc21)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ABAMQGNQRUWWAT-SQFNAUOLSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18(17-11-22-15-7-3-4-8-16(15)23-17)20-19-14-10-9-12-5-1-2-6-13(12)14/h1-8,17H,9-11H2,(H,20,21)/b19-14-/t17-/m1/s1.
What are the key properties of (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7530045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).