2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide

C12H18N4 — CID 58856209

IUPAC2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
SMILESCC1=NC2C=CC(/C(N)=N/C(C)C)=CC2N1
InChIInChI=1S/C12H18N4/c1-7(2)14-12(13)9-4-5-10-11(6-9)16-8(3)15-10/h4-7,10-11H,1-3H3,(H2,13,14)(H,15,16)
InChIKeyLIRQVSILXOBWOB-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.01
Rot. Bonds2

About 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide

2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide (PubChem CID 58856209) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
PubChem CID58856209
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
SMILESCC1=NC2C=CC(/C(N)=N/C(C)C)=CC2N1
InChIInChI=1S/C12H18N4/c1-7(2)14-12(13)9-4-5-10-11(6-9)16-8(3)15-10/h4-7,10-11H,1-3H3,(H2,13,14)(H,15,16)
InChIKeyLIRQVSILXOBWOB-UHFFFAOYSA-N
XLogP1.01
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide (CID 58856209) is 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide is CC1=NC2C=CC(/C(N)=N/C(C)C)=CC2N1.
What is the InChIKey of 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide?
The InChIKey is LIRQVSILXOBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-7(2)14-12(13)9-4-5-10-11(6-9)16-8(3)15-10/h4-7,10-11H,1-3H3,(H2,13,14)(H,15,16).
What are the key properties of 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide?
2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide has a molecular weight of 218.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 58856209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).