1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C21H37IN4O — CID 111895190

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCOCC.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-15-26-5-2)24-16-19-9-11-20(12-10-19)17-25-14-7-6-8-18(25)3;/h9-12,18H,4-8,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyJXSAMUNVTPSLRV-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.77
Rot. Bonds9

About 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111895190) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111895190
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCOCC.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-15-26-5-2)24-16-19-9-11-20(12-10-19)17-25-14-7-6-8-18(25)3;/h9-12,18H,4-8,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyJXSAMUNVTPSLRV-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.77
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-methoxyethyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110942852
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187594
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371237
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394522
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111224525
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111895190) is 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCOCC.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JXSAMUNVTPSLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-15-26-5-2)24-16-19-9-11-20(12-10-19)17-25-14-7-6-8-18(25)3;/h9-12,18H,4-8,13-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111895190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).