3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide

C14H15ClN4O — CID 106097662

IUPAC3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H15ClN4O/c1-14(2,6-12(17)20)19-11-5-9(8-16)3-4-10(11)18-13(19)7-15/h3-5H,6-7H2,1-2H3,(H2,17,20)
InChIKeyDFJPZTYRNRBEPW-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.26
Rot. Bonds4

About 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide

3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106097662) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
PubChem CID106097662
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H15ClN4O/c1-14(2,6-12(17)20)19-11-5-9(8-16)3-4-10(11)18-13(19)7-15/h3-5H,6-7H2,1-2H3,(H2,17,20)
InChIKeyDFJPZTYRNRBEPW-UHFFFAOYSA-N
XLogP2.26
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide (CID 106097662) is 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is DFJPZTYRNRBEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-14(2,6-12(17)20)19-11-5-9(8-16)3-4-10(11)18-13(19)7-15/h3-5H,6-7H2,1-2H3,(H2,17,20).
What are the key properties of 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide?
3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 290.75 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106097662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).