(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H22N2O3 — CID 9237800

IUPAC(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=C(C)[C@@H]1CC=C(C)C(=NNC(=O)[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C19H22N2O3/c1-12(2)14-9-8-13(3)15(10-14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-8,14,18H,1,9-11H2,2-3H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyDNQPQYXLWWXZIM-RDTXWAMCSA-N
MW326.40 g/mol
LogP3.23
Rot. Bonds3

About (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237800) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237800
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=C(C)[C@@H]1CC=C(C)C(=NNC(=O)[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C19H22N2O3/c1-12(2)14-9-8-13(3)15(10-14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-8,14,18H,1,9-11H2,2-3H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyDNQPQYXLWWXZIM-RDTXWAMCSA-N
XLogP3.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 7296101
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7530045
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
4-hydroxy-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6510708
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
2,5-dimethyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]furan-3-carboxamide
CID 8518721
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
(3R)-N-(cyclododecylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7716368
2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 25367751

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DNQPQYXLWWXZIM-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12(2)14-9-8-13(3)15(10-14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-8,14,18H,1,9-11H2,2-3H3,(H,21,22)/t14-,18-/m1/s1.
What are the key properties of (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).