5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine

C18H25ClN4O3 — CID 44571884

IUPAC5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
SMILESCCCCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C18H25ClN4O3/c1-3-4-9-26-16-10-13(2)17(23(24)25)18-21(7-8-22(16)18)12-14-5-6-15(19)20-11-14/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3
InChIKeyRTGSUFNIQMVPQC-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.48
Rot. Bonds7

About 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine

5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine (PubChem CID 44571884) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
PubChem CID44571884
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
SMILESCCCCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C18H25ClN4O3/c1-3-4-9-26-16-10-13(2)17(23(24)25)18-21(7-8-22(16)18)12-14-5-6-15(19)20-11-14/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3
InChIKeyRTGSUFNIQMVPQC-UHFFFAOYSA-N
XLogP3.48
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The IUPAC name of 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine (CID 44571884) is 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine.
What is the SMILES notation for 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The canonical SMILES for 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine is CCCCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21.
What is the InChIKey of 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The InChIKey is RTGSUFNIQMVPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-3-4-9-26-16-10-13(2)17(23(24)25)18-21(7-8-22(16)18)12-14-5-6-15(19)20-11-14/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3.
What are the key properties of 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine has a molecular weight of 380.88 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine is sourced from PubChem (CID 44571884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).