1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4 — CID 111774895

IUPAC1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4.HI/c1-6-22-21(24-20-10-12-25(13-11-20)16(2)3)23-15-18(5)19-9-7-8-17(4)14-19;/h7-9,14,16,18,20H,6,10-13,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBACJXWKHFFHXGQ-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.14
Rot. Bonds6

About 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111774895) has the molecular formula C21H37IN4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111774895
Molecular FormulaC21H37IN4
Molecular Weight472.46 g/mol
Exact Mass472.21
IUPAC Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4.HI/c1-6-22-21(24-20-10-12-25(13-11-20)16(2)3)23-15-18(5)19-9-7-8-17(4)14-19;/h7-9,14,16,18,20H,6,10-13,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBACJXWKHFFHXGQ-UHFFFAOYSA-N
XLogP4.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.14
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-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774921
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318236
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318453
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319397
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316249
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111316497
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111774895) is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccc(C)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is BACJXWKHFFHXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4.HI/c1-6-22-21(24-20-10-12-25(13-11-20)16(2)3)23-15-18(5)19-9-7-8-17(4)14-19;/h7-9,14,16,18,20H,6,10-13,15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 472.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111774895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).