2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

C22H30IN3O2 — CID 111558308

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-23-22(24-14-17-10-11-19(26-2)13-21(17)27-3)25-15-18-12-20(18)16-8-6-5-7-9-16;/h5-11,13,18,20H,4,12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyKNFJJBRXBPXEFP-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.18
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111558308) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111558308
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-23-22(24-14-17-10-11-19(26-2)13-21(17)27-3)25-15-18-12-20(18)16-8-6-5-7-9-16;/h5-11,13,18,20H,4,12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyKNFJJBRXBPXEFP-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558522
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558479
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 111879692
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609205
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111879123
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111558308) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CC1c1ccccc1.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is KNFJJBRXBPXEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-4-23-22(24-14-17-10-11-19(26-2)13-21(17)27-3)25-15-18-12-20(18)16-8-6-5-7-9-16;/h5-11,13,18,20H,4,12,14-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).