N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide

C17H19N3O2 — CID 111539599

IUPACN-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-n2ccnc2)cc1)NCC1(O)CCC1
InChIInChI=1S/C17H19N3O2/c21-16(19-12-17(22)8-1-9-17)7-4-14-2-5-15(6-3-14)20-11-10-18-13-20/h2-7,10-11,13,22H,1,8-9,12H2,(H,19,21)
InChIKeyOPIAEIXCFKGASD-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.92
Rot. Bonds5

About N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide

N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide (PubChem CID 111539599) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
PubChem CID111539599
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-n2ccnc2)cc1)NCC1(O)CCC1
InChIInChI=1S/C17H19N3O2/c21-16(19-12-17(22)8-1-9-17)7-4-14-2-5-15(6-3-14)20-11-10-18-13-20/h2-7,10-11,13,22H,1,8-9,12H2,(H,19,21)
InChIKeyOPIAEIXCFKGASD-UHFFFAOYSA-N
XLogP1.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide (CID 111539599) is N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide is O=C(C=Cc1ccc(-n2ccnc2)cc1)NCC1(O)CCC1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The InChIKey is OPIAEIXCFKGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16(19-12-17(22)8-1-9-17)7-4-14-2-5-15(6-3-14)20-11-10-18-13-20/h2-7,10-11,13,22H,1,8-9,12H2,(H,19,21).
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide has a molecular weight of 297.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 111539599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).