2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine

C22H27N3O — CID 10712782

IUPAC2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C22H27N3O/c1-25(12-11-16-9-10-20-21(13-16)24-15-23-20)14-17-5-3-7-19-18(17)6-4-8-22(19)26-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyWZHOAULQEMIRNU-KRWDZBQOSA-N
MW349.48 g/mol
LogP4.17
Rot. Bonds6

About 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine

2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (PubChem CID 10712782) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID10712782
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C22H27N3O/c1-25(12-11-16-9-10-20-21(13-16)24-15-23-20)14-17-5-3-7-19-18(17)6-4-8-22(19)26-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyWZHOAULQEMIRNU-KRWDZBQOSA-N
XLogP4.17
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (CID 10712782) is 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The InChIKey is WZHOAULQEMIRNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O/c1-25(12-11-16-9-10-20-21(13-16)24-15-23-20)14-17-5-3-7-19-18(17)6-4-8-22(19)26-2/h4,6,8-10,13,15,17H,3,5,7,11-12,14H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine has a molecular weight of 349.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10712782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).