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

C21H28IN3O — CID 111558522

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C21H27N3O.HI/c1-3-22-21(23-14-17-11-7-8-12-20(17)25-2)24-15-18-13-19(18)16-9-5-4-6-10-16;/h4-12,18-19H,3,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyXZMMPNCFBZVYAX-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.17
Rot. Bonds7

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111558522) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111558522
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C21H27N3O.HI/c1-3-22-21(23-14-17-11-7-8-12-20(17)25-2)24-15-18-13-19(18)16-9-5-4-6-10-16;/h4-12,18-19H,3,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyXZMMPNCFBZVYAX-UHFFFAOYSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558308
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558479
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558538
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
2-[[ethylamino-[(2-phenylcyclopropyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111558520
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111558522) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCC1CC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is XZMMPNCFBZVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-3-22-21(23-14-17-11-7-8-12-20(17)25-2)24-15-18-13-19(18)16-9-5-4-6-10-16;/h4-12,18-19H,3,13-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).