(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C23H26N2O2 — CID 102466170

IUPAC(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESc1ccc(C2N(Cc3ccco3)[C@@H]3CCCC[C@H]3N2Cc2ccco2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-8-18(9-3-1)23-24(16-19-10-6-14-26-19)21-12-4-5-13-22(21)25(23)17-20-11-7-15-27-20/h1-3,6-11,14-15,21-23H,4-5,12-13,16-17H2/t21-,22-/m1/s1
InChIKeyDOYYDJBFVDMOCC-FGZHOGPDSA-N
MW362.47 g/mol
LogP5.20
Rot. Bonds5

About (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 102466170) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID102466170
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESc1ccc(C2N(Cc3ccco3)[C@@H]3CCCC[C@H]3N2Cc2ccco2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-8-18(9-3-1)23-24(16-19-10-6-14-26-19)21-12-4-5-13-22(21)25(23)17-20-11-7-15-27-20/h1-3,6-11,14-15,21-23H,4-5,12-13,16-17H2/t21-,22-/m1/s1
InChIKeyDOYYDJBFVDMOCC-FGZHOGPDSA-N
XLogP5.20
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6,8-tetrakis(furan-2-ylmethyl)-2,4,6,8-tetrazatricyclo[3.3.1.13,7]decane
CID 175739385
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
8-(furan-2-ylmethyl)-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122269092
4-cyclohexyloxy-1-(furan-2-ylmethyl)piperidine
CID 75439086
(2R)-2-(3-fluorophenyl)-1-(furan-2-ylmethyl)piperidine
CID 95885782
N-ethyl-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712896
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981
2-(cyclobutylmethyl)furan
CID 139469251
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-benzyl-2-(furan-2-ylmethyl)pyrrolidine
CID 44596412
4-(furan-2-ylmethyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571327

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 102466170) is (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is c1ccc(C2N(Cc3ccco3)[C@@H]3CCCC[C@H]3N2Cc2ccco2)cc1.
What is the InChIKey of (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is DOYYDJBFVDMOCC-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-8-18(9-3-1)23-24(16-19-10-6-14-26-19)21-12-4-5-13-22(21)25(23)17-20-11-7-15-27-20/h1-3,6-11,14-15,21-23H,4-5,12-13,16-17H2/t21-,22-/m1/s1.
What are the key properties of (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
(3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 362.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3-bis(furan-2-ylmethyl)-2-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 102466170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).