1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C19H26IN3O2 — CID 110953555

IUPAC1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1.I
InChIInChI=1S/C19H25N3O2.HI/c1-4-20-19(21-13-15-8-6-5-7-9-15)22-14-16-10-11-17(23-2)18(12-16)24-3;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMZTUSRUKDVPJMP-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.58
Rot. Bonds7

About 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110953555) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID110953555
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1.I
InChIInChI=1S/C19H25N3O2.HI/c1-4-20-19(21-13-15-8-6-5-7-9-15)22-14-16-10-11-17(23-2)18(12-16)24-3;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMZTUSRUKDVPJMP-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.58
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-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 110953555) is 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MZTUSRUKDVPJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-4-20-19(21-13-15-8-6-5-7-9-15)22-14-16-10-11-17(23-2)18(12-16)24-3;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110953555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).