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

C22H29IN4O — CID 111080480

IUPAC2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCCCC3=O)cc2)c1.I
InChIInChI=1S/C22H28N4O.HI/c1-16(2)18-6-5-7-19(14-18)25-22(23)24-15-17-9-11-20(12-10-17)26-13-4-3-8-21(26)27;/h5-7,9-12,14,16H,3-4,8,13,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyYCQJENZUQWZASF-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.87
Rot. Bonds5

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

2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111080480) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111080480
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCCCC3=O)cc2)c1.I
InChIInChI=1S/C22H28N4O.HI/c1-16(2)18-6-5-7-19(14-18)25-22(23)24-15-17-9-11-20(12-10-17)26-13-4-3-8-21(26)27;/h5-7,9-12,14,16H,3-4,8,13,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyYCQJENZUQWZASF-UHFFFAOYSA-N
XLogP4.87
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.87
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-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110029129
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036508
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
1-(1-methoxypropan-2-yl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111080480) is 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCCCC3=O)cc2)c1.I.
What is the InChIKey of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is YCQJENZUQWZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-16(2)18-6-5-7-19(14-18)25-22(23)24-15-17-9-11-20(12-10-17)26-13-4-3-8-21(26)27;/h5-7,9-12,14,16H,3-4,8,13,15H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111080480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).