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

C18H30IN3O2 — CID 111392800

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCCOc1ccccc1.I
InChIInChI=1S/C18H29N3O2.HI/c1-19-18(20-11-5-13-22-15-16-9-10-16)21-12-6-14-23-17-7-3-2-4-8-17;/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,19,20,21);1H
InChIKeyJDCGYEQCLMBPOS-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.06
Rot. Bonds11

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

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111392800) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111392800
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCCOc1ccccc1.I
InChIInChI=1S/C18H29N3O2.HI/c1-19-18(20-11-5-13-22-15-16-9-10-16)21-12-6-14-23-17-7-3-2-4-8-17;/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,19,20,21);1H
InChIKeyJDCGYEQCLMBPOS-UHFFFAOYSA-N
XLogP3.06
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.06
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-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111759865
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839776
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111392800) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCCOc1ccccc1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is JDCGYEQCLMBPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-19-18(20-11-5-13-22-15-16-9-10-16)21-12-6-14-23-17-7-3-2-4-8-17;/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.06, 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-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111392800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).