2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C21H36IN3O3 — CID 111576886

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCOCCOC.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-22-21(23-12-6-7-13-26-15-14-25-2)24-16-19-8-4-5-9-20(19)27-17-18-10-11-18;/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeySOHLGHJXKMKQFZ-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.59
Rot. Bonds14

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111576886) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111576886
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCOCCOC.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-22-21(23-12-6-7-13-26-15-14-25-2)24-16-19-8-4-5-9-20(19)27-17-18-10-11-18;/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeySOHLGHJXKMKQFZ-UHFFFAOYSA-N
XLogP3.59
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111577032
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111577076

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111576886) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCOCCOC.I.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is SOHLGHJXKMKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-3-22-21(23-12-6-7-13-26-15-14-25-2)24-16-19-8-4-5-9-20(19)27-17-18-10-11-18;/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).