2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

C16H26Cl2IN3O2 — CID 111082740

IUPAC2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(O)COc1cccc(Cl)c1Cl.I
InChIInChI=1S/C16H25Cl2N3O2.HI/c1-2-3-4-5-9-20-16(19)21-10-12(22)11-23-14-8-6-7-13(17)15(14)18;/h6-8,12,22H,2-5,9-11H2,1H3,(H3,19,20,21);1H
InChIKeyUCRQAVRXRQFZLZ-UHFFFAOYSA-N
MW490.21 g/mol
LogP3.84
Rot. Bonds10

About 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide

2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (PubChem CID 111082740) has the molecular formula C16H26Cl2IN3O2 and a molecular weight of 490.21 g/mol. Its IUPAC name is 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
PubChem CID111082740
Molecular FormulaC16H26Cl2IN3O2
Molecular Weight490.21 g/mol
Exact Mass489.04
IUPAC Name2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(O)COc1cccc(Cl)c1Cl.I
InChIInChI=1S/C16H25Cl2N3O2.HI/c1-2-3-4-5-9-20-16(19)21-10-12(22)11-23-14-8-6-7-13(17)15(14)18;/h6-8,12,22H,2-5,9-11H2,1H3,(H3,19,20,21);1H
InChIKeyUCRQAVRXRQFZLZ-UHFFFAOYSA-N
XLogP3.84
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
N'-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110921016
1-[(2R)-3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-3-ethylurea
CID 94199882
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 110061981
2-amino-N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]pentanamide
CID 119305104
2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
CID 111799965
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
2-(2-hydroxyoctyl)-1-(2-phenylethyl)guanidine
CID 10991060
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
CID 111067464
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
N-butyl-4-(2,3-dichlorophenoxy)butan-1-amine
CID 2248800
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide (CID 111082740) is 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CC(O)COc1cccc(Cl)c1Cl.I.
What is the InChIKey of 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
The InChIKey is UCRQAVRXRQFZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N3O2.HI/c1-2-3-4-5-9-20-16(19)21-10-12(22)11-23-14-8-6-7-13(17)15(14)18;/h6-8,12,22H,2-5,9-11H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide?
2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide has a molecular weight of 490.21 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111082740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).