2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C21H34N6 — CID 111353062

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)C1
InChIInChI=1S/C21H34N6/c1-4-12-26-14-10-18(16-26)15-24-21(22-3)23-11-7-13-27-17(2)25-19-8-5-6-9-20(19)27/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyOSMWIKIKFJZBMB-UHFFFAOYSA-N
MW370.55 g/mol
LogP2.63
Rot. Bonds8

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111353062) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111353062
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)C1
InChIInChI=1S/C21H34N6/c1-4-12-26-14-10-18(16-26)15-24-21(22-3)23-11-7-13-27-17(2)25-19-8-5-6-9-20(19)27/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyOSMWIKIKFJZBMB-UHFFFAOYSA-N
XLogP2.63
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-yl]methyl]guanidine
CID 111352168
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-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111353062) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)C1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is OSMWIKIKFJZBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6/c1-4-12-26-14-10-18(16-26)15-24-21(22-3)23-11-7-13-27-17(2)25-19-8-5-6-9-20(19)27/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 370.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111353062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).