1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H29IN6O — CID 111146288

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCN1CCCC1=O.I
InChIInChI=1S/C19H28N6O.HI/c1-3-20-19(21-11-7-13-25-12-6-10-18(25)26)22-14-17-23-15-8-4-5-9-16(15)24(17)2;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHLMRAQNDMLDXCV-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.26
Rot. Bonds7

About 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146288) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146288
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCCN1CCCC1=O.I
InChIInChI=1S/C19H28N6O.HI/c1-3-20-19(21-11-7-13-25-12-6-10-18(25)26)22-14-17-23-15-8-4-5-9-16(15)24(17)2;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHLMRAQNDMLDXCV-UHFFFAOYSA-N
XLogP2.26
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014881
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111772531
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146288) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)NCCCN1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HLMRAQNDMLDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-3-20-19(21-11-7-13-25-12-6-10-18(25)26)22-14-17-23-15-8-4-5-9-16(15)24(17)2;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).