1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C22H26FN5 — CID 111638390

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN5/c1-24-21(26-15-22(11-12-22)16-6-4-7-17(23)14-16)25-13-5-10-20-27-18-8-2-3-9-19(18)28-20/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFOSBFNGQQHUHEL-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.53
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111638390) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111638390
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN5/c1-24-21(26-15-22(11-12-22)16-6-4-7-17(23)14-16)25-13-5-10-20-27-18-8-2-3-9-19(18)28-20/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFOSBFNGQQHUHEL-UHFFFAOYSA-N
XLogP3.53
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.53
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]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
3-(1H-benzimidazol-2-yl)-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]propanamide
CID 118760643
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111638305
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111639061
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111677727
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111638390) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is FOSBFNGQQHUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-24-21(26-15-22(11-12-22)16-6-4-7-17(23)14-16)25-13-5-10-20-27-18-8-2-3-9-19(18)28-20/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 379.48 g/mol, XLogP of 3.53, 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]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111638390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).