N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide

C19H24N2O6 — CID 16751101

IUPACN-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)/C(=N\NC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H24N2O6/c1-18(2)23-10-12(25-18)14-13(15-17(24-14)27-19(3,4)26-15)20-21-16(22)11-8-6-5-7-9-11/h5-9,12,14-15,17H,10H2,1-4H3,(H,21,22)/b20-13+/t12-,14-,15-,17-/m1/s1
InChIKeyHITYJDWTJZLREJ-ZJAINDLDSA-N
MW376.41 g/mol
LogP1.80
Rot. Bonds3

About N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide

N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide (PubChem CID 16751101) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
PubChem CID16751101
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC NameN-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)/C(=N\NC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C19H24N2O6/c1-18(2)23-10-12(25-18)14-13(15-17(24-14)27-19(3,4)26-15)20-21-16(22)11-8-6-5-7-9-11/h5-9,12,14-15,17H,10H2,1-4H3,(H,21,22)/b20-13+/t12-,14-,15-,17-/m1/s1
InChIKeyHITYJDWTJZLREJ-ZJAINDLDSA-N
XLogP1.80
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide
CID 11312796
N-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
CID 3756463
N-[(E)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
CID 5914300
N-[(Z)-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
CID 26790564
N-[(Z)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide
CID 26790565
N-[(Z)-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]-4-bromobenzamide
CID 44521349
N-[(E)-[(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ylidene]amino]benzamide
CID 177423325

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide (CID 16751101) is N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)/C(=N\NC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide?
The InChIKey is HITYJDWTJZLREJ-ZJAINDLDSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-18(2)23-10-12(25-18)14-13(15-17(24-14)27-19(3,4)26-15)20-21-16(22)11-8-6-5-7-9-11/h5-9,12,14-15,17H,10H2,1-4H3,(H,21,22)/b20-13+/t12-,14-,15-,17-/m1/s1.
What are the key properties of N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide?
N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide has a molecular weight of 376.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]benzamide is sourced from PubChem (CID 16751101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).