N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C19H25N3O — CID 84588121

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H25N3O/c1-13(21-17-16-8-11-23-18(16)19(17,2)3)14-4-6-15(7-5-14)22-10-9-20-12-22/h4-7,9-10,12-13,16-18,21H,8,11H2,1-3H3
InChIKeyKBRYSUMOMQJQTO-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.34
Rot. Bonds4

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 84588121) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID84588121
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H25N3O/c1-13(21-17-16-8-11-23-18(16)19(17,2)3)14-4-6-15(7-5-14)22-10-9-20-12-22/h4-7,9-10,12-13,16-18,21H,8,11H2,1-3H3
InChIKeyKBRYSUMOMQJQTO-UHFFFAOYSA-N
XLogP3.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 84588121) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC(NC1C2CCOC2C1(C)C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is KBRYSUMOMQJQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13(21-17-16-8-11-23-18(16)19(17,2)3)14-4-6-15(7-5-14)22-10-9-20-12-22/h4-7,9-10,12-13,16-18,21H,8,11H2,1-3H3.
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 311.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 84588121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).