1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C20H35IN4 — CID 111900906

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2cccc(C)c2)NCC)CC1.I
InChIInChI=1S/C20H34N4.HI/c1-4-11-24-12-9-18(10-13-24)15-22-20(21-5-2)23-16-19-8-6-7-17(3)14-19;/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyMRCTVICUDFMUOJ-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111900906) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111900906
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2cccc(C)c2)NCC)CC1.I
InChIInChI=1S/C20H34N4.HI/c1-4-11-24-12-9-18(10-13-24)15-22-20(21-5-2)23-16-19-8-6-7-17(3)14-19;/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyMRCTVICUDFMUOJ-UHFFFAOYSA-N
XLogP3.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111200757
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377296
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872071

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111900906) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/Cc2cccc(C)c2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MRCTVICUDFMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-4-11-24-12-9-18(10-13-24)15-22-20(21-5-2)23-16-19-8-6-7-17(3)14-19;/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).