2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

C21H34IN5O2 — CID 111200595

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C21H33N5O2.HI/c1-7-22-21(23-12-15(2)14-26-17(4)10-16(3)25-26)24-13-18-8-9-19(27-5)20(11-18)28-6;/h8-11,15H,7,12-14H2,1-6H3,(H2,22,23,24);1H
InChIKeySRSDHNGNTDBXBZ-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111200595) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
PubChem CID111200595
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C21H33N5O2.HI/c1-7-22-21(23-12-15(2)14-26-17(4)10-16(3)25-26)24-13-18-8-9-19(27-5)20(11-18)28-6;/h8-11,15H,7,12-14H2,1-6H3,(H2,22,23,24);1H
InChIKeySRSDHNGNTDBXBZ-UHFFFAOYSA-N
XLogP3.53
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900925
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 111846299
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589265
methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111201737
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111280899
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide (CID 111200595) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)Cn1nc(C)cc1C.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SRSDHNGNTDBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-7-22-21(23-12-15(2)14-26-17(4)10-16(3)25-26)24-13-18-8-9-19(27-5)20(11-18)28-6;/h8-11,15H,7,12-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111200595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).