1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine

C15H23N5 — CID 111123901

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NC(C)C
InChIInChI=1S/C15H23N5/c1-11(2)18-15(16-3)17-10-6-9-14-19-12-7-4-5-8-13(12)20-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,18)
InChIKeyUWDSCPRWENDPBH-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.07
Rot. Bonds5

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111123901) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111123901
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NC(C)C
InChIInChI=1S/C15H23N5/c1-11(2)18-15(16-3)17-10-6-9-14-19-12-7-4-5-8-13(12)20-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,18)
InChIKeyUWDSCPRWENDPBH-UHFFFAOYSA-N
XLogP2.07
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111677727
2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111384145
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659069

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine (CID 111123901) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCCCc1nc2ccccc2[nH]1)NC(C)C.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is UWDSCPRWENDPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5/c1-11(2)18-15(16-3)17-10-6-9-14-19-12-7-4-5-8-13(12)20-14/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,18).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 273.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).