1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H39IN4O — CID 111316899

IUPAC1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-4-23-22(25-21-12-15-26(16-13-21)19(2)3)24-14-8-9-17-27-18-20-10-6-5-7-11-20;/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyMUFUKYDHIBHSKI-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.03
Rot. Bonds10

About 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111316899) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111316899
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-4-23-22(25-21-12-15-26(16-13-21)19(2)3)24-14-8-9-17-27-18-20-10-6-5-7-11-20;/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyMUFUKYDHIBHSKI-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.03
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-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111962110
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111316899) is 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCCCOCc1ccccc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is MUFUKYDHIBHSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-4-23-22(25-21-12-15-26(16-13-21)19(2)3)24-14-8-9-17-27-18-20-10-6-5-7-11-20;/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111316899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).