1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C18H29IN4O — CID 111180542

IUPAC1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)C.I
InChIInChI=1S/C18H28N4O.HI/c1-4-19-18(20-12-14(2)3)21-13-15-7-9-16(10-8-15)22-11-5-6-17(22)23;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyFRCLHJJBEUSVFS-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.14
Rot. Bonds6

About 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111180542) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111180542
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)C.I
InChIInChI=1S/C18H28N4O.HI/c1-4-19-18(20-12-14(2)3)21-13-15-7-9-16(10-8-15)22-11-5-6-17(22)23;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyFRCLHJJBEUSVFS-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412323
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111021721
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949449
1-ethyl-3-[(1-hydroxycyclobutyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111840388
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012430
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111180542) is 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FRCLHJJBEUSVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-4-19-18(20-12-14(2)3)21-13-15-7-9-16(10-8-15)22-11-5-6-17(22)23;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111180542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).