2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C26H30N2OS — CID 19811737

IUPAC2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccsc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2OS/c1-29-22-14-17-30-23(22)18-27-25-21-12-15-28(16-13-21)26(25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,17,21,24-27H,12-13,15-16,18H2,1H3
InChIKeyBTZWEQSPMBOYTJ-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.14
Rot. Bonds7

About 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 19811737) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID19811737
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccsc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2OS/c1-29-22-14-17-30-23(22)18-27-25-21-12-15-28(16-13-21)26(25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,17,21,24-27H,12-13,15-16,18H2,1H3
InChIKeyBTZWEQSPMBOYTJ-UHFFFAOYSA-N
XLogP5.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-[(3-methoxythiophen-2-yl)methyl]-2-phenyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67924228
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 19811737) is 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ccsc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BTZWEQSPMBOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-29-22-14-17-30-23(22)18-27-25-21-12-15-28(16-13-21)26(25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,17,21,24-27H,12-13,15-16,18H2,1H3.
What are the key properties of 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 418.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 19811737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).