1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine

C19H22ClN5 — CID 111176464

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCc1cccc(Cl)c1
InChIInChI=1S/C19H22ClN5/c1-21-19(23-13-15-6-4-7-16(20)12-15)22-10-5-11-25-14-24-17-8-2-3-9-18(17)25/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyQUDRMPIFPNFXJP-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.44
Rot. Bonds6

About 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine

1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111176464) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111176464
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCc1cccc(Cl)c1
InChIInChI=1S/C19H22ClN5/c1-21-19(23-13-15-6-4-7-16(20)12-15)22-10-5-11-25-14-24-17-8-2-3-9-18(17)25/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyQUDRMPIFPNFXJP-UHFFFAOYSA-N
XLogP3.44
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111901913
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602829
1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772853
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629431
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851593
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248386
1-[3-(benzimidazol-1-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110987006
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855980

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (CID 111176464) is 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCCn1cnc2ccccc21)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is QUDRMPIFPNFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-21-19(23-13-15-6-4-7-16(20)12-15)22-10-5-11-25-14-24-17-8-2-3-9-18(17)25/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 355.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111176464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).