1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine

C16H25N5 — CID 110944738

IUPAC1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H25N5/c1-5-12(2)19-16(17-4)18-10-11-21-13(3)20-14-8-6-7-9-15(14)21/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyVRLUXPVXYJEINM-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.31
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine

1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (PubChem CID 110944738) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
PubChem CID110944738
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H25N5/c1-5-12(2)19-16(17-4)18-10-11-21-13(3)20-14-8-6-7-9-15(14)21/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyVRLUXPVXYJEINM-UHFFFAOYSA-N
XLogP2.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.31
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-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111352191
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318625
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935259
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256767
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898766
1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 119151154
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (CID 110944738) is 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is CCC(C)N/C(=N\C)NCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The InChIKey is VRLUXPVXYJEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-5-12(2)19-16(17-4)18-10-11-21-13(3)20-14-8-6-7-9-15(14)21/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine has a molecular weight of 287.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 110944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).