2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C17H28ClIN4O — CID 110061969

IUPAC2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(O)c1ccccc1Cl.I
InChIInChI=1S/C17H27ClN4O.HI/c1-3-22-10-6-7-13(22)11-20-16(19)21-12-17(2,23)14-8-4-5-9-15(14)18;/h4-5,8-9,13,23H,3,6-7,10-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyKTPXUUDYKKLDNI-UHFFFAOYSA-N
MW466.80 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110061969) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID110061969
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(O)c1ccccc1Cl.I
InChIInChI=1S/C17H27ClN4O.HI/c1-3-22-10-6-7-13(22)11-20-16(19)21-12-17(2,23)14-8-4-5-9-15(14)18;/h4-5,8-9,13,23H,3,6-7,10-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyKTPXUUDYKKLDNI-UHFFFAOYSA-N
XLogP2.55
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025935
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757718
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111810297
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111601362

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 110061969) is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/CC(C)(O)c1ccccc1Cl.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KTPXUUDYKKLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-3-22-10-6-7-13(22)11-20-16(19)21-12-17(2,23)14-8-4-5-9-15(14)18;/h4-5,8-9,13,23H,3,6-7,10-12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110061969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).