N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide

C20H26N4O — CID 155952060

IUPACN-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide
SMILESCC1(C)C2CCCN(C(=O)Nc3cccc(Cn4ccnc4)c3)C1C2
InChIInChI=1S/C20H26N4O/c1-20(2)16-6-4-9-24(18(20)12-16)19(25)22-17-7-3-5-15(11-17)13-23-10-8-21-14-23/h3,5,7-8,10-11,14,16,18H,4,6,9,12-13H2,1-2H3,(H,22,25)
InChIKeyMINJMYOVOWDNEF-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.97
Rot. Bonds3

About N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide

N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide (PubChem CID 155952060) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide
PubChem CID155952060
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide
SMILESCC1(C)C2CCCN(C(=O)Nc3cccc(Cn4ccnc4)c3)C1C2
InChIInChI=1S/C20H26N4O/c1-20(2)16-6-4-9-24(18(20)12-16)19(25)22-17-7-3-5-15(11-17)13-23-10-8-21-14-23/h3,5,7-8,10-11,14,16,18H,4,6,9,12-13H2,1-2H3,(H,22,25)
InChIKeyMINJMYOVOWDNEF-UHFFFAOYSA-N
XLogP3.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide?
The IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide (CID 155952060) is N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide.
What is the SMILES notation for N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide?
The canonical SMILES for N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide is CC1(C)C2CCCN(C(=O)Nc3cccc(Cn4ccnc4)c3)C1C2.
What is the InChIKey of N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide?
The InChIKey is MINJMYOVOWDNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-20(2)16-6-4-9-24(18(20)12-16)19(25)22-17-7-3-5-15(11-17)13-23-10-8-21-14-23/h3,5,7-8,10-11,14,16,18H,4,6,9,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide?
N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide is sourced from PubChem (CID 155952060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).