3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine

C28H35N3O — CID 157351838

IUPAC3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine
SMILESCOc1cccc2[nH]c(CCCN(C)CC[C@H]3C[C@H]4CC[C@H]3C=C4c3ccccc3)nc12
InChIInChI=1S/C28H35N3O/c1-31(16-7-12-27-29-25-10-6-11-26(32-2)28(25)30-27)17-15-22-18-23-14-13-21(22)19-24(23)20-8-4-3-5-9-20/h3-6,8-11,19,21-23H,7,12-18H2,1-2H3,(H,29,30)/t21-,22-,23+/m0/s1
InChIKeyRYBFDTDQCRRXDB-RJGXRXQPSA-N
MW429.61 g/mol
LogP5.96
Rot. Bonds9

About 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine

3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine (PubChem CID 157351838) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine
PubChem CID157351838
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine
SMILESCOc1cccc2[nH]c(CCCN(C)CC[C@H]3C[C@H]4CC[C@H]3C=C4c3ccccc3)nc12
InChIInChI=1S/C28H35N3O/c1-31(16-7-12-27-29-25-10-6-11-26(32-2)28(25)30-27)17-15-22-18-23-14-13-21(22)19-24(23)20-8-4-3-5-9-20/h3-6,8-11,19,21-23H,7,12-18H2,1-2H3,(H,29,30)/t21-,22-,23+/m0/s1
InChIKeyRYBFDTDQCRRXDB-RJGXRXQPSA-N
XLogP5.96
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine?
The IUPAC name of 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine (CID 157351838) is 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine?
The canonical SMILES for 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine is COc1cccc2[nH]c(CCCN(C)CC[C@H]3C[C@H]4CC[C@H]3C=C4c3ccccc3)nc12.
What is the InChIKey of 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine?
The InChIKey is RYBFDTDQCRRXDB-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H35N3O/c1-31(16-7-12-27-29-25-10-6-11-26(32-2)28(25)30-27)17-15-22-18-23-14-13-21(22)19-24(23)20-8-4-3-5-9-20/h3-6,8-11,19,21-23H,7,12-18H2,1-2H3,(H,29,30)/t21-,22-,23+/m0/s1.
What are the key properties of 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine?
3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine has a molecular weight of 429.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine is sourced from PubChem (CID 157351838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).