(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine

C19H27N3O — CID 154806034

IUPAC(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine
SMILESCOC1C[C@H]2CC(NCCn3c(C)nc4ccccc43)C[C@H]2C1
InChIInChI=1S/C19H27N3O/c1-13-21-18-5-3-4-6-19(18)22(13)8-7-20-16-9-14-11-17(23-2)12-15(14)10-16/h3-6,14-17,20H,7-12H2,1-2H3/t14-,15+,16?,17?
InChIKeyDBQXFMLXLUAXIJ-RYTJFDOTSA-N
MW313.44 g/mol
LogP3.14
Rot. Bonds5

About (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine

(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine (PubChem CID 154806034) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine.

Molecular Properties

Compound Name(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine
PubChem CID154806034
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine
SMILESCOC1C[C@H]2CC(NCCn3c(C)nc4ccccc43)C[C@H]2C1
InChIInChI=1S/C19H27N3O/c1-13-21-18-5-3-4-6-19(18)22(13)8-7-20-16-9-14-11-17(23-2)12-15(14)10-16/h3-6,14-17,20H,7-12H2,1-2H3/t14-,15+,16?,17?
InChIKeyDBQXFMLXLUAXIJ-RYTJFDOTSA-N
XLogP3.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine with MolForge

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Related Compounds

1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidin-4-amine
CID 28712904
1,5-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidin-3-amine
CID 81302349
N-[2-(2-methylbenzimidazol-1-yl)ethyl]thian-4-amine
CID 43394941
N-[2-(2-methylbenzimidazol-1-yl)ethyl]thian-3-amine
CID 62871960
N-[2-(2-methylbenzimidazol-1-yl)ethyl]oxepan-4-amine
CID 65076508
(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 28950125
1-benzyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidin-3-amine
CID 113222196
3-(cyclopropylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 61276333
2,2-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentan-1-amine
CID 79864476
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butan-2-amine
CID 115707746
1-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propan-2-amine
CID 62536970
2-(2-methylbenzimidazol-1-yl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79707187

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine?
The IUPAC name of (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine (CID 154806034) is (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine.
What is the SMILES notation for (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine?
The canonical SMILES for (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine is COC1C[C@H]2CC(NCCn3c(C)nc4ccccc43)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine?
The InChIKey is DBQXFMLXLUAXIJ-RYTJFDOTSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13-21-18-5-3-4-6-19(18)22(13)8-7-20-16-9-14-11-17(23-2)12-15(14)10-16/h3-6,14-17,20H,7-12H2,1-2H3/t14-,15+,16?,17?.
What are the key properties of (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine?
(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine has a molecular weight of 313.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine is sourced from PubChem (CID 154806034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).