1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H32IN5O3 — CID 111951850

IUPAC1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H31N5O3.HI/c1-8-21-20(23-12-16-13(2)24-25(4)14(16)3)22-11-15-9-10-17(26-5)19(28-7)18(15)27-6;/h9-10H,8,11-12H2,1-7H3,(H2,21,22,23);1H
InChIKeyAATWGHITPJEDCF-UHFFFAOYSA-N
MW517.41 g/mol
LogP2.94
Rot. Bonds8

About 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951850) has the molecular formula C20H32IN5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951850
Molecular FormulaC20H32IN5O3
Molecular Weight517.41 g/mol
Exact Mass517.15
IUPAC Name1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H31N5O3.HI/c1-8-21-20(23-12-16-13(2)24-25(4)14(16)3)22-11-15-9-10-17(26-5)19(28-7)18(15)27-6;/h9-10H,8,11-12H2,1-7H3,(H2,21,22,23);1H
InChIKeyAATWGHITPJEDCF-UHFFFAOYSA-N
XLogP2.94
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953269
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952796
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951684
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392
1-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952500
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111279703
1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951850) is 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is AATWGHITPJEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.HI/c1-8-21-20(23-12-16-13(2)24-25(4)14(16)3)22-11-15-9-10-17(26-5)19(28-7)18(15)27-6;/h9-10H,8,11-12H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).