2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H27ClIN3O — CID 111081100

IUPAC2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1(c2cccc(Cl)c2)CCCC1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-13(11-22-2)21-16(19)20-12-17(8-3-4-9-17)14-6-5-7-15(18)10-14;/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyDVVBKMBOWGHBOF-UHFFFAOYSA-N
MW451.78 g/mol
LogP3.71
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111081100) has the molecular formula C17H27ClIN3O and a molecular weight of 451.78 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111081100
Molecular FormulaC17H27ClIN3O
Molecular Weight451.78 g/mol
Exact Mass451.09
IUPAC Name2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1(c2cccc(Cl)c2)CCCC1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-13(11-22-2)21-16(19)20-12-17(8-3-4-9-17)14-6-5-7-15(18)10-14;/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H3,19,20,21);1H
InChIKeyDVVBKMBOWGHBOF-UHFFFAOYSA-N
XLogP3.71
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.71
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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111098220
2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111807333
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818335
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111081095
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
CID 110918050

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111081100) is 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC1(c2cccc(Cl)c2)CCCC1.I.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is DVVBKMBOWGHBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O.HI/c1-13(11-22-2)21-16(19)20-12-17(8-3-4-9-17)14-6-5-7-15(18)10-14;/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 451.78 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111081100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).