1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C21H28IN3O2 — CID 111999910

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-20(23-14-16-9-10-19(26-2)18(25)13-16)24-15-21(11-12-21)17-7-5-4-6-8-17;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSOBXBSEKNGEPD-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.81
Rot. Bonds7

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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111999910) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111999910
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-20(23-14-16-9-10-19(26-2)18(25)13-16)24-15-21(11-12-21)17-7-5-4-6-8-17;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSOBXBSEKNGEPD-UHFFFAOYSA-N
XLogP3.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857387
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857125
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856266
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378017
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111999910) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is PSOBXBSEKNGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-3-22-20(23-14-16-9-10-19(26-2)18(25)13-16)24-15-21(11-12-21)17-7-5-4-6-8-17;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111999910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).