1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111392814

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(2)25-19-9-7-17(8-10-19)11-13-23-20(21-3)22-12-4-14-24-15-18-5-6-18;/h7-10,16,18H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHZFYRXNVXQEERE-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.62
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111392814) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111392814
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(2)25-19-9-7-17(8-10-19)11-13-23-20(21-3)22-12-4-14-24-15-18-5-6-18;/h7-10,16,18H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHZFYRXNVXQEERE-UHFFFAOYSA-N
XLogP3.62
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.62
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'}

Analyze 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111868718
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111393183
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-(2-methoxyethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110939144
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111391622
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
CID 111227199
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111391623
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 111392814) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HZFYRXNVXQEERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-16(2)25-19-9-7-17(8-10-19)11-13-23-20(21-3)22-12-4-14-24-15-18-5-6-18;/h7-10,16,18H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111392814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).