1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C22H37N5O2 — CID 111499613

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCCCOCCOCCN/C(=N/CCCn1c(C)nc2ccccc21)NCC
InChIInChI=1S/C22H37N5O2/c1-4-6-15-28-17-18-29-16-13-25-22(23-5-2)24-12-9-14-27-19(3)26-20-10-7-8-11-21(20)27/h7-8,10-11H,4-6,9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyWTEIRIFWLFTCLR-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.12
Rot. Bonds14

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111499613) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111499613
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCCCOCCOCCN/C(=N/CCCn1c(C)nc2ccccc21)NCC
InChIInChI=1S/C22H37N5O2/c1-4-6-15-28-17-18-29-16-13-25-22(23-5-2)24-12-9-14-27-19(3)26-20-10-7-8-11-21(20)27/h7-8,10-11H,4-6,9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyWTEIRIFWLFTCLR-UHFFFAOYSA-N
XLogP3.12
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.12
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-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111352383
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-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785629
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838749
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
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-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111499613) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCCCOCCOCCN/C(=N/CCCn1c(C)nc2ccccc21)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is WTEIRIFWLFTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-4-6-15-28-17-18-29-16-13-25-22(23-5-2)24-12-9-14-27-19(3)26-20-10-7-8-11-21(20)27/h7-8,10-11H,4-6,9,12-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 403.57 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111499613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).