1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

C18H30IN3O2 — CID 110975350

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NCCCOC.I
InChIInChI=1S/C18H29N3O2.HI/c1-4-19-17(20-12-7-13-22-2)21-14-18(10-11-18)15-8-5-6-9-16(15)23-3;/h5-6,8-9H,4,7,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyLWGKXAQGUVNYRW-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.94
Rot. Bonds9

About 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110975350) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110975350
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NCCCOC.I
InChIInChI=1S/C18H29N3O2.HI/c1-4-19-17(20-12-7-13-22-2)21-14-18(10-11-18)15-8-5-6-9-16(15)23-3;/h5-6,8-9H,4,7,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyLWGKXAQGUVNYRW-UHFFFAOYSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.94
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-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 110939240
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111693731
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111649969
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614566
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111794559
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110975350) is 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2OC)CC1)NCCCOC.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is LWGKXAQGUVNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-4-19-17(20-12-7-13-22-2)21-14-18(10-11-18)15-8-5-6-9-16(15)23-3;/h5-6,8-9H,4,7,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110975350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).