1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

C22H36N6 — CID 111353196

IUPAC1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCN1CCCC1
InChIInChI=1S/C22H36N6/c1-3-23-22(24-13-6-7-15-27-16-8-9-17-27)25-14-10-18-28-19(2)26-20-11-4-5-12-21(20)28/h4-5,11-12H,3,6-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyIYQJUEFESOKFJE-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.17
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111353196) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111353196
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCN1CCCC1
InChIInChI=1S/C22H36N6/c1-3-23-22(24-13-6-7-15-27-16-8-9-17-27)25-14-10-18-28-19(2)26-20-11-4-5-12-21(20)28/h4-5,11-12H,3,6-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyIYQJUEFESOKFJE-UHFFFAOYSA-N
XLogP3.17
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.17
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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351604
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111353043
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111351778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111353196) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is IYQJUEFESOKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-3-23-22(24-13-6-7-15-27-16-8-9-17-27)25-14-10-18-28-19(2)26-20-11-4-5-12-21(20)28/h4-5,11-12H,3,6-10,13-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 384.57 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111353196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).