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

C21H28N6O — CID 111838749

IUPAC1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOc1cccnc1
InChIInChI=1S/C21H28N6O/c1-3-23-21(25-13-15-28-18-8-6-11-22-16-18)24-12-7-14-27-17(2)26-19-9-4-5-10-20(19)27/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyDSNDHBIGOBQUEP-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.76
Rot. Bonds9

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

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 111838749) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID111838749
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOc1cccnc1
InChIInChI=1S/C21H28N6O/c1-3-23-21(25-13-15-28-18-8-6-11-22-16-18)24-12-7-14-27-17(2)26-19-9-4-5-10-20(19)27/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyDSNDHBIGOBQUEP-UHFFFAOYSA-N
XLogP2.76
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.76
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

1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111499613
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402673
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111352383
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838187
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-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785629
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine (CID 111838749) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOc1cccnc1.
What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is DSNDHBIGOBQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-23-21(25-13-15-28-18-8-6-11-22-16-18)24-12-7-14-27-17(2)26-19-9-4-5-10-20(19)27/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 380.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 111838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).