(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C18H27ClIN3O — CID 111551181

IUPAC(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2)CCC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H26ClN3O.HI/c1-2-20-17(22-11-8-16(23)12-22)21-13-18(9-3-10-18)14-4-6-15(19)7-5-14;/h4-7,16,23H,2-3,8-13H2,1H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyIKAMPEGTGKIBPW-PKLMIRHRSA-N
MW463.79 g/mol
LogP3.41
Rot. Bonds4

About (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111551181) has the molecular formula C18H27ClIN3O and a molecular weight of 463.79 g/mol. Its IUPAC name is (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111551181
Molecular FormulaC18H27ClIN3O
Molecular Weight463.79 g/mol
Exact Mass463.09
IUPAC Name(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2)CCC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H26ClN3O.HI/c1-2-20-17(22-11-8-16(23)12-22)21-13-18(9-3-10-18)14-4-6-15(19)7-5-14;/h4-7,16,23H,2-3,8-13H2,1H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyIKAMPEGTGKIBPW-PKLMIRHRSA-N
XLogP3.41
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.79
LogP ≤ 53.41
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

(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737822
N'-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747881
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
4-acetyl-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963669
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727672
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111551070
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111551181) is (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(Cl)cc2)CCC1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IKAMPEGTGKIBPW-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H26ClN3O.HI/c1-2-20-17(22-11-8-16(23)12-22)21-13-18(9-3-10-18)14-4-6-15(19)7-5-14;/h4-7,16,23H,2-3,8-13H2,1H3,(H,20,21);1H/t16-;/m1./s1.
What are the key properties of (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 463.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111551181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).