1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine

C20H25N5 — CID 111134105

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCc1ccccc1
InChIInChI=1S/C20H25N5/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19/h2-6,8-11H,7,12-15H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyZKSBJLPRNFSSKE-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111134105) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111134105
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCc1ccccc1
InChIInChI=1S/C20H25N5/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19/h2-6,8-11H,7,12-15H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyZKSBJLPRNFSSKE-UHFFFAOYSA-N
XLogP2.90
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.90
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-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
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-methylcyclopropyl)guanidine
CID 111962939
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110986546
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111134105) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCCc1ccccc1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is ZKSBJLPRNFSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19/h2-6,8-11H,7,12-15H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 335.46 g/mol, XLogP of 2.90, 7 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-(2-phenylethyl)guanidine is sourced from PubChem (CID 111134105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).