1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

C20H30N2O — CID 108900794

IUPAC1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CCNC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C20H30N2O/c1-15-6-5-7-16(10-15)8-9-21-18(23)22-14-20(4)12-17(22)11-19(2,3)13-20/h5-7,10,17H,8-9,11-14H2,1-4H3,(H,21,23)
InChIKeyZHJGCOBZHAOQFQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.15
Rot. Bonds3

About 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 108900794) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID108900794
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CCNC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C20H30N2O/c1-15-6-5-7-16(10-15)8-9-21-18(23)22-14-20(4)12-17(22)11-19(2,3)13-20/h5-7,10,17H,8-9,11-14H2,1-4H3,(H,21,23)
InChIKeyZHJGCOBZHAOQFQ-UHFFFAOYSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 108900794) is 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cccc(CCNC(=O)N2CC3(C)CC2CC(C)(C)C3)c1.
What is the InChIKey of 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is ZHJGCOBZHAOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-15-6-5-7-16(10-15)8-9-21-18(23)22-14-20(4)12-17(22)11-19(2,3)13-20/h5-7,10,17H,8-9,11-14H2,1-4H3,(H,21,23).
What are the key properties of 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 314.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-N-[2-(3-methylphenyl)ethyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 108900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).