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

C18H27IN4O — CID 110987807

IUPAC1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CC1.I
InChIInChI=1S/C18H26N4O.HI/c1-2-19-18(21-15-8-9-15)20-13-14-6-10-16(11-7-14)22-12-4-3-5-17(22)23;/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyNKZICPVBBQYAAC-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.04
Rot. Bonds5

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

1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110987807) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110987807
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CC1.I
InChIInChI=1S/C18H26N4O.HI/c1-2-19-18(21-15-8-9-15)20-13-14-6-10-16(11-7-14)22-12-4-3-5-17(22)23;/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyNKZICPVBBQYAAC-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.04
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-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111189767
1-cyclopentyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110989816
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317235
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365110
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190030

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 110987807) is 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NKZICPVBBQYAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-2-19-18(21-15-8-9-15)20-13-14-6-10-16(11-7-14)22-12-4-3-5-17(22)23;/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110987807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).