N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide

C23H24N2O4 — CID 125462009

IUPACN-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C=C[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-23(2)28-19-17(24-21(26)15-9-5-3-6-10-15)13-14-18(20(19)29-23)25-22(27)16-11-7-4-8-12-16/h3-14,17-20H,1-2H3,(H,24,26)(H,25,27)/t17-,18+,19+,20-
InChIKeyFEKORQMGXXROAJ-JVSBHGNQSA-N
MW392.46 g/mol
LogP2.67
Rot. Bonds4

About N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide

N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide (PubChem CID 125462009) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
PubChem CID125462009
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C=C[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-23(2)28-19-17(24-21(26)15-9-5-3-6-10-15)13-14-18(20(19)29-23)25-22(27)16-11-7-4-8-12-16/h3-14,17-20H,1-2H3,(H,24,26)(H,25,27)/t17-,18+,19+,20-
InChIKeyFEKORQMGXXROAJ-JVSBHGNQSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The IUPAC name of N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide (CID 125462009) is N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide.
What is the SMILES notation for N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The canonical SMILES for N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C=C[C@H]2NC(=O)c1ccccc1.
What is the InChIKey of N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The InChIKey is FEKORQMGXXROAJ-JVSBHGNQSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2)28-19-17(24-21(26)15-9-5-3-6-10-15)13-14-18(20(19)29-23)25-22(27)16-11-7-4-8-12-16/h3-14,17-20H,1-2H3,(H,24,26)(H,25,27)/t17-,18+,19+,20-.
What are the key properties of N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide has a molecular weight of 392.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7R,7aS)-7-benzamido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide is sourced from PubChem (CID 125462009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).