4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine

C21H27ClN6 — CID 151834266

IUPAC4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCCc1nc(C2=CCN(C)CC2)n(C(C)C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN6/c1-5-18-20(19(25-26-23)15-6-8-17(22)9-7-15)28(14(2)3)21(24-18)16-10-12-27(4)13-11-16/h6-10,14,19H,5,11-13H2,1-4H3
InChIKeySFHZRBYCWRWFSB-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.80
Rot. Bonds6

About 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine

4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 151834266) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID151834266
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCCc1nc(C2=CCN(C)CC2)n(C(C)C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN6/c1-5-18-20(19(25-26-23)15-6-8-17(22)9-7-15)28(14(2)3)21(24-18)16-10-12-27(4)13-11-16/h6-10,14,19H,5,11-13H2,1-4H3
InChIKeySFHZRBYCWRWFSB-UHFFFAOYSA-N
XLogP5.80
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine (CID 151834266) is 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine is CCc1nc(C2=CCN(C)CC2)n(C(C)C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is SFHZRBYCWRWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-5-18-20(19(25-26-23)15-6-8-17(22)9-7-15)28(14(2)3)21(24-18)16-10-12-27(4)13-11-16/h6-10,14,19H,5,11-13H2,1-4H3.
What are the key properties of 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine?
4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 398.94 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 151834266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).