N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide

C23H27ClN2O5 — CID 129207221

IUPACN-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(O)c3cccc(Cl)c3)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H27ClN2O5/c1-22(2)30-19-18(12-25-21(28)16-9-6-10-17(24)11-16)29-14-23(19,31-22)13-26-20(27)15-7-4-3-5-8-15/h3-11,18-19,21,25,28H,12-14H2,1-2H3,(H,26,27)/t18-,19-,21?,23+/m1/s1
InChIKeyWCBRVACCYBTKJU-AWUSXSSMSA-N
MW446.93 g/mol
LogP2.64
Rot. Bonds7

About N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide

N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide (PubChem CID 129207221) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide
PubChem CID129207221
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC NameN-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(O)c3cccc(Cl)c3)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H27ClN2O5/c1-22(2)30-19-18(12-25-21(28)16-9-6-10-17(24)11-16)29-14-23(19,31-22)13-26-20(27)15-7-4-3-5-8-15/h3-11,18-19,21,25,28H,12-14H2,1-2H3,(H,26,27)/t18-,19-,21?,23+/m1/s1
InChIKeyWCBRVACCYBTKJU-AWUSXSSMSA-N
XLogP2.64
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide?
The IUPAC name of N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide (CID 129207221) is N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide is CC1(C)O[C@@H]2[C@@H](CNC(O)c3cccc(Cl)c3)OC[C@]2(CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide?
The InChIKey is WCBRVACCYBTKJU-AWUSXSSMSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-22(2)30-19-18(12-25-21(28)16-9-6-10-17(24)11-16)29-14-23(19,31-22)13-26-20(27)15-7-4-3-5-8-15/h3-11,18-19,21,25,28H,12-14H2,1-2H3,(H,26,27)/t18-,19-,21?,23+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide?
N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide has a molecular weight of 446.93 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide is sourced from PubChem (CID 129207221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).