2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C30H36N2O — CID 10160487

IUPAC2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCc1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H36N2O/c1-3-22-14-15-27(33-2)26(20-22)21-31-29-25-16-18-32(19-17-25)30(29)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,28-31H,3,16-19,21H2,1-2H3
InChIKeyMUYMQIJSHACKFJ-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.64
Rot. Bonds8

About 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 10160487) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID10160487
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCc1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H36N2O/c1-3-22-14-15-27(33-2)26(20-22)21-31-29-25-16-18-32(19-17-25)30(29)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,28-31H,3,16-19,21H2,1-2H3
InChIKeyMUYMQIJSHACKFJ-UHFFFAOYSA-N
XLogP5.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
CID 163533526
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
(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
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
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-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622231
6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 67912564
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 10160487) is 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CCc1ccc(OC)c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MUYMQIJSHACKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-3-22-14-15-27(33-2)26(20-22)21-31-29-25-16-18-32(19-17-25)30(29)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,28-31H,3,16-19,21H2,1-2H3.
What are the key properties of 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 440.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 10160487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).