1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C14H21N5 — CID 111033394

IUPAC1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCn1c(C/N=C(\N)NC(C)(C)C)nc2ccccc21
InChIInChI=1S/C14H21N5/c1-14(2,3)18-13(15)16-9-12-17-10-7-5-6-8-11(10)19(12)4/h5-8H,9H2,1-4H3,(H3,15,16,18)
InChIKeyLNVXIQJMQDKTIN-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.78
Rot. Bonds2

About 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111033394) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111033394
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCn1c(C/N=C(\N)NC(C)(C)C)nc2ccccc21
InChIInChI=1S/C14H21N5/c1-14(2,3)18-13(15)16-9-12-17-10-7-5-6-8-11(10)19(12)4/h5-8H,9H2,1-4H3,(H3,15,16,18)
InChIKeyLNVXIQJMQDKTIN-UHFFFAOYSA-N
XLogP1.78
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.78
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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Related Compounds

2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
CID 111033392
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
1-tert-butyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]urea
CID 110747230
2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
CID 111032826
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111033394) is 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is Cn1c(C/N=C(\N)NC(C)(C)C)nc2ccccc21.
What is the InChIKey of 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is LNVXIQJMQDKTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-14(2,3)18-13(15)16-9-12-17-10-7-5-6-8-11(10)19(12)4/h5-8H,9H2,1-4H3,(H3,15,16,18).
What are the key properties of 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 259.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).