1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H39IN4O — CID 111795623

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C(C)(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-17(2)26-13-10-19(11-14-26)25-21(23-6)24-12-15-27-20-9-7-8-18(16-20)22(3,4)5;/h7-9,16-17,19H,10-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyCPRBABNOROLMKM-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111795623) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111795623
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C(C)(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-17(2)26-13-10-19(11-14-26)25-21(23-6)24-12-15-27-20-9-7-8-18(16-20)22(3,4)5;/h7-9,16-17,19H,10-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyCPRBABNOROLMKM-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chlorophenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318488
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795725
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-[2-(2-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765558
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111784401
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110985725

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111795623) is 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCOc1cccc(C(C)(C)C)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is CPRBABNOROLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-17(2)26-13-10-19(11-14-26)25-21(23-6)24-12-15-27-20-9-7-8-18(16-20)22(3,4)5;/h7-9,16-17,19H,10-15H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111795623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).