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

C18H33IN6O — CID 111772531

IUPAC1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCCC1=O.I
InChIInChI=1S/C18H32N6O.HI/c1-4-19-18(21-8-6-11-23-10-5-7-17(23)25)22-13-16-20-9-12-24(16)14-15(2)3;/h9,12,15H,4-8,10-11,13-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyFZCUNSYJPCQTMK-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.22
Rot. Bonds9

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

1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111772531) has the molecular formula C18H33IN6O and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111772531
Molecular FormulaC18H33IN6O
Molecular Weight476.41 g/mol
Exact Mass476.18
IUPAC Name1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCCC1=O.I
InChIInChI=1S/C18H32N6O.HI/c1-4-19-18(21-8-6-11-23-10-5-7-17(23)25)22-13-16-20-9-12-24(16)14-15(2)3;/h9,12,15H,4-8,10-11,13-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyFZCUNSYJPCQTMK-UHFFFAOYSA-N
XLogP2.22
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.22
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348049
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776909
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111770853
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111776248
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472076
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146288
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
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-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147090

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111772531) is 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is FZCUNSYJPCQTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O.HI/c1-4-19-18(21-8-6-11-23-10-5-7-17(23)25)22-13-16-20-9-12-24(16)14-15(2)3;/h9,12,15H,4-8,10-11,13-14H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111772531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).