1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C16H27IN4O2 — CID 111839776

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCOc1cccnc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-17-16(19-8-3-10-21-13-14-5-6-14)20-9-11-22-15-4-2-7-18-12-15;/h2,4,7,12,14H,3,5-6,8-11,13H2,1H3,(H2,17,19,20);1H
InChIKeyLICBEICHGAMMGG-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.06
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111839776) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111839776
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCOc1cccnc1.I
InChIInChI=1S/C16H26N4O2.HI/c1-17-16(19-8-3-10-21-13-14-5-6-14)20-9-11-22-15-4-2-7-18-12-15;/h2,4,7,12,14H,3,5-6,8-11,13H2,1H3,(H2,17,19,20);1H
InChIKeyLICBEICHGAMMGG-UHFFFAOYSA-N
XLogP2.06
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.06
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

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840193
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111759865
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1-hexyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111835312
1-cyclopropyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111335956
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839632
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111839776) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCOc1cccnc1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is LICBEICHGAMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-17-16(19-8-3-10-21-13-14-5-6-14)20-9-11-22-15-4-2-7-18-12-15;/h2,4,7,12,14H,3,5-6,8-11,13H2,1H3,(H2,17,19,20);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).