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

C22H27N5 — CID 111855980

IUPAC1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H27N5/c1-23-21(25-16-22(12-13-22)18-8-3-2-4-9-18)24-14-7-15-27-17-26-19-10-5-6-11-20(19)27/h2-6,8-11,17H,7,12-16H2,1H3,(H2,23,24,25)
InChIKeyWOSQFNLJXZFPKV-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.32
Rot. Bonds7

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

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111855980) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111855980
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H27N5/c1-23-21(25-16-22(12-13-22)18-8-3-2-4-9-18)24-14-7-15-27-17-26-19-10-5-6-11-20(19)27/h2-6,8-11,17H,7,12-16H2,1H3,(H2,23,24,25)
InChIKeyWOSQFNLJXZFPKV-UHFFFAOYSA-N
XLogP3.32
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.32
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-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
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-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402875
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996918
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176464
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111856128
1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111901913

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111855980) is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(/NCCCn1cnc2ccccc21)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is WOSQFNLJXZFPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-23-21(25-16-22(12-13-22)18-8-3-2-4-9-18)24-14-7-15-27-17-26-19-10-5-6-11-20(19)27/h2-6,8-11,17H,7,12-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 3.32, 7 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]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111855980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).