1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C17H27IN4O — CID 111052596

IUPAC1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1CN1CCCC1=O.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2,3)20-16(18)19-11-13-7-4-5-8-14(13)12-21-10-6-9-15(21)22;/h4-5,7-8H,6,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyWDHGQNDOLGCVDZ-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.63
Rot. Bonds4

About 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111052596) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111052596
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1CN1CCCC1=O.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2,3)20-16(18)19-11-13-7-4-5-8-14(13)12-21-10-6-9-15(21)22;/h4-5,7-8H,6,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyWDHGQNDOLGCVDZ-UHFFFAOYSA-N
XLogP2.63
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.63
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-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052619
1-butan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110919796
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
1-cyclopropyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914906
1-(4-butan-2-ylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052576
1,1-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052600
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111052629
1-tert-butyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033230
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-3-(5-methylhexan-2-yl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203127
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111052596) is 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1ccccc1CN1CCCC1=O.I.
What is the InChIKey of 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WDHGQNDOLGCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-17(2,3)20-16(18)19-11-13-7-4-5-8-14(13)12-21-10-6-9-15(21)22;/h4-5,7-8H,6,9-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111052596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).