3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride

C26H35ClN2O5 — CID 2861936

IUPAC3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride
SMILESCOc1cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)cc(OC)c1OC.Cl.O
InChIInChI=1S/C26H32N2O4.ClH.H2O/c1-27-20-10-11-21(27)17-22(16-20)28(13-12-18-8-6-5-7-9-18)26(29)19-14-23(30-2)25(32-4)24(15-19)31-3;;/h5-9,14-16,20-21H,10-13,17H2,1-4H3;1H;1H2
InChIKeyLZEQREFXMNPTNL-UHFFFAOYSA-N
MW491.03 g/mol
LogP3.74
Rot. Bonds8

About 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride

3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride (PubChem CID 2861936) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride
PubChem CID2861936
Molecular FormulaC26H35ClN2O5
Molecular Weight491.03 g/mol
Exact Mass490.22
IUPAC Name3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride
SMILESCOc1cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)cc(OC)c1OC.Cl.O
InChIInChI=1S/C26H32N2O4.ClH.H2O/c1-27-20-10-11-21(27)17-22(16-20)28(13-12-18-8-6-5-7-9-18)26(29)19-14-23(30-2)25(32-4)24(15-19)31-3;;/h5-9,14-16,20-21H,10-13,17H2,1-4H3;1H;1H2
InChIKeyLZEQREFXMNPTNL-UHFFFAOYSA-N
XLogP3.74
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride?
The IUPAC name of 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride (CID 2861936) is 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride.
What is the SMILES notation for 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride?
The canonical SMILES for 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride is COc1cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)cc(OC)c1OC.Cl.O.
What is the InChIKey of 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride?
The InChIKey is LZEQREFXMNPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4.ClH.H2O/c1-27-20-10-11-21(27)17-22(16-20)28(13-12-18-8-6-5-7-9-18)26(29)19-14-23(30-2)25(32-4)24(15-19)31-3;;/h5-9,14-16,20-21H,10-13,17H2,1-4H3;1H;1H2.
What are the key properties of 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride?
3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride has a molecular weight of 491.03 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide;hydrate;hydrochloride is sourced from PubChem (CID 2861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).