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

C19H30IN5O3 — CID 111767454

IUPAC1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O3.HI/c1-6-20-19(21-7-8-24-13-14(2)11-23-24)22-12-15-9-16(25-3)18(27-5)17(10-15)26-4;/h9-11,13H,6-8,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyPFGKQCSLPRKOBT-UHFFFAOYSA-N
MW503.39 g/mol
LogP2.59
Rot. Bonds9

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

1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111767454) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111767454
Molecular FormulaC19H30IN5O3
Molecular Weight503.39 g/mol
Exact Mass503.14
IUPAC Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O3.HI/c1-6-20-19(21-7-8-24-13-14(2)11-23-24)22-12-15-9-16(25-3)18(27-5)17(10-15)26-4;/h9-11,13H,6-8,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyPFGKQCSLPRKOBT-UHFFFAOYSA-N
XLogP2.59
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 52.59
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

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378058
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111764089
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377667
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111767454) is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCn1cc(C)cn1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PFGKQCSLPRKOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-6-20-19(21-7-8-24-13-14(2)11-23-24)22-12-15-9-16(25-3)18(27-5)17(10-15)26-4;/h9-11,13H,6-8,12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).