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

C19H23BrN2O6 — CID 44521349

IUPACN-[(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
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N\NC(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C19H23BrN2O6/c1-18(2)24-9-12(26-18)14-13(15-17(25-14)28-19(3,4)27-15)21-22-16(23)10-5-7-11(20)8-6-10/h5-8,12,14-15,17H,9H2,1-4H3,(H,22,23)/b21-13-/t12-,14+,15+,17+/m0/s1
InChIKeyATTQHONYNGHDGN-VMFOVZSESA-N
MW455.31 g/mol
LogP2.56
Rot. Bonds3

About 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

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 (PubChem CID 44521349) has the molecular formula C19H23BrN2O6 and a molecular weight of 455.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID44521349
Molecular FormulaC19H23BrN2O6
Molecular Weight455.31 g/mol
Exact Mass454.07
IUPAC NameN-[(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
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N\NC(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C19H23BrN2O6/c1-18(2)24-9-12(26-18)14-13(15-17(25-14)28-19(3,4)27-15)21-22-16(23)10-5-7-11(20)8-6-10/h5-8,12,14-15,17H,9H2,1-4H3,(H,22,23)/b21-13-/t12-,14+,15+,17+/m0/s1
InChIKeyATTQHONYNGHDGN-VMFOVZSESA-N
XLogP2.56
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.56
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'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N\NC(=O)c2ccc(Br)cc2)O1.
What is the InChIKey of 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?
The InChIKey is ATTQHONYNGHDGN-VMFOVZSESA-N. The full InChI is InChI=1S/C19H23BrN2O6/c1-18(2)24-9-12(26-18)14-13(15-17(25-14)28-19(3,4)27-15)21-22-16(23)10-5-7-11(20)8-6-10/h5-8,12,14-15,17H,9H2,1-4H3,(H,22,23)/b21-13-/t12-,14+,15+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44521349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).