2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C24H34N6S — CID 111352168

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H34N6S/c1-19-28-22-8-3-4-9-23(22)30(19)13-6-12-26-24(25-2)27-17-20-10-14-29(15-11-20)18-21-7-5-16-31-21/h3-5,7-9,16,20H,6,10-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyZYZOHKZHWFAAGX-UHFFFAOYSA-N
MW438.65 g/mol
LogP3.87
Rot. Bonds8

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111352168) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111352168
Molecular FormulaC24H34N6S
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H34N6S/c1-19-28-22-8-3-4-9-23(22)30(19)13-6-12-26-24(25-2)27-17-20-10-14-29(15-11-20)18-21-7-5-16-31-21/h3-5,7-9,16,20H,6,10-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyZYZOHKZHWFAAGX-UHFFFAOYSA-N
XLogP3.87
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111351704
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111353062
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
2-methyl-1-(4-methylsulfanylbutyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111629043
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111352168) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is ZYZOHKZHWFAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6S/c1-19-28-22-8-3-4-9-23(22)30(19)13-6-12-26-24(25-2)27-17-20-10-14-29(15-11-20)18-21-7-5-16-31-21/h3-5,7-9,16,20H,6,10-15,17-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 438.65 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111352168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).