1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C23H33IN6O — CID 111353043

IUPAC1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCn1ccccc1=O.I
InChIInChI=1S/C23H32N6O.HI/c1-3-24-23(25-14-7-9-17-28-16-8-6-13-22(28)30)26-15-10-18-29-19(2)27-20-11-4-5-12-21(20)29;/h4-6,8,11-13,16H,3,7,9-10,14-15,17-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyPLGBPNVXPQGMKL-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.55
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111353043) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111353043
Molecular FormulaC23H33IN6O
Molecular Weight536.46 g/mol
Exact Mass536.18
IUPAC Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCn1ccccc1=O.I
InChIInChI=1S/C23H32N6O.HI/c1-3-24-23(25-14-7-9-17-28-16-8-6-13-22(28)30)26-15-10-18-29-19(2)27-20-11-4-5-12-21(20)29;/h4-6,8,11-13,16H,3,7,9-10,14-15,17-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyPLGBPNVXPQGMKL-UHFFFAOYSA-N
XLogP3.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111766578
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
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
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351604
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111353043) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is PLGBPNVXPQGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-3-24-23(25-14-7-9-17-28-16-8-6-13-22(28)30)26-15-10-18-29-19(2)27-20-11-4-5-12-21(20)29;/h4-6,8,11-13,16H,3,7,9-10,14-15,17-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.55, 10 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-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111353043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).