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

C18H29ClIN3O2 — CID 111499754

IUPAC1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C)Oc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-14(24-17-7-4-3-6-16(17)19)12-22-18(20-2)21-10-5-11-23-13-15-8-9-15;/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUHCUITGDLAEMEJ-UHFFFAOYSA-N
MW481.81 g/mol
LogP3.71
Rot. Bonds10

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

1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111499754) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111499754
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC Name1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C)Oc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-14(24-17-7-4-3-6-16(17)19)12-22-18(20-2)21-10-5-11-23-13-15-8-9-15;/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUHCUITGDLAEMEJ-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 53.71
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-(2-chlorophenoxy)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111499771
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111392888
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
1-[2-(2-chlorophenoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111499616
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111755386
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111499754) is 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC(C)Oc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is UHCUITGDLAEMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-14(24-17-7-4-3-6-16(17)19)12-22-18(20-2)21-10-5-11-23-13-15-8-9-15;/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111499754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).