1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C14H23ClIN3O2 — CID 111491881

IUPAC1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)Oc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3O2.HI/c1-11(20-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-19-3;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyNCRLTWXXMRWJHT-UHFFFAOYSA-N
MW427.71 g/mol
LogP2.54
Rot. Bonds7

About 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111491881) has the molecular formula C14H23ClIN3O2 and a molecular weight of 427.71 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111491881
Molecular FormulaC14H23ClIN3O2
Molecular Weight427.71 g/mol
Exact Mass427.05
IUPAC Name1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)Oc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3O2.HI/c1-11(20-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-19-3;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyNCRLTWXXMRWJHT-UHFFFAOYSA-N
XLogP2.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
1-(2-methoxyethyl)-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine
CID 111544681
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513609
1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111514143
1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111522080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 111491881) is 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCC(C)Oc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is NCRLTWXXMRWJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2.HI/c1-11(20-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-19-3;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 427.71 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111491881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).