(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H26N2O3 — CID 9237807

IUPAC(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)[C@H]1CC[C@@H](C)C/C1=N/NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H26N2O3/c1-12(2)14-9-8-13(3)10-15(14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-7,12-14,18H,8-11H2,1-3H3,(H,21,22)/b20-15-/t13-,14-,18+/m1/s1
InChIKeyYOVCSFVLPCFVRP-ZKNFHEAJSA-N
MW330.43 g/mol
LogP3.39
Rot. Bonds3

About (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237807) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237807
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)[C@H]1CC[C@@H](C)C/C1=N/NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H26N2O3/c1-12(2)14-9-8-13(3)10-15(14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-7,12-14,18H,8-11H2,1-3H3,(H,21,22)/b20-15-/t13-,14-,18+/m1/s1
InChIKeyYOVCSFVLPCFVRP-ZKNFHEAJSA-N
XLogP3.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.39
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

2-chloro-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9016314
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
(3R)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7530045
4-chloro-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9060236
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7493697
(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
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237807) is (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)[C@H]1CC[C@@H](C)C/C1=N/NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YOVCSFVLPCFVRP-ZKNFHEAJSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12(2)14-9-8-13(3)10-15(14)20-21-19(22)18-11-23-16-6-4-5-7-17(16)24-18/h4-7,12-14,18H,8-11H2,1-3H3,(H,21,22)/b20-15-/t13-,14-,18+/m1/s1.
What are the key properties of (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[(2R,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).