3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide

C18H22Cl3N3O2 — CID 139487210

IUPAC3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide
SMILESCOc1c(Cl)c(Cl)c(Cl)c2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c12
InChIInChI=1S/C18H22Cl3N3O2/c1-18(2,3)8-10(25)22-17-23-14-12(20)11(19)13(21)16(26-4)15(14)24(17)9-6-5-7-9/h9H,5-8H2,1-4H3,(H,22,23,25)
InChIKeyDTUPELQWIUPVQL-UHFFFAOYSA-N
MW418.75 g/mol
LogP6.10
Rot. Bonds4

About 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide

3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide (PubChem CID 139487210) has the molecular formula C18H22Cl3N3O2 and a molecular weight of 418.75 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide
PubChem CID139487210
Molecular FormulaC18H22Cl3N3O2
Molecular Weight418.75 g/mol
Exact Mass417.08
IUPAC Name3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide
SMILESCOc1c(Cl)c(Cl)c(Cl)c2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c12
InChIInChI=1S/C18H22Cl3N3O2/c1-18(2,3)8-10(25)22-17-23-14-12(20)11(19)13(21)16(26-4)15(14)24(17)9-6-5-7-9/h9H,5-8H2,1-4H3,(H,22,23,25)
InChIKeyDTUPELQWIUPVQL-UHFFFAOYSA-N
XLogP6.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide (CID 139487210) is 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide is COc1c(Cl)c(Cl)c(Cl)c2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c12.
What is the InChIKey of 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide?
The InChIKey is DTUPELQWIUPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N3O2/c1-18(2,3)8-10(25)22-17-23-14-12(20)11(19)13(21)16(26-4)15(14)24(17)9-6-5-7-9/h9H,5-8H2,1-4H3,(H,22,23,25).
What are the key properties of 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide?
3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide has a molecular weight of 418.75 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide is sourced from PubChem (CID 139487210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).