2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C23H43IN4O — CID 111715710

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C23H42N4O.HI/c1-6-24-23(26-17-22(13-14-28)15-19(4)5)25-16-20-9-11-21(12-10-20)18-27(7-2)8-3;/h9-12,19,22,28H,6-8,13-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyHHBQPBVKZWSRKH-UHFFFAOYSA-N
MW518.53 g/mol
LogP4.25
Rot. Bonds13

About 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715710) has the molecular formula C23H43IN4O and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111715710
Molecular FormulaC23H43IN4O
Molecular Weight518.53 g/mol
Exact Mass518.25
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C23H42N4O.HI/c1-6-24-23(26-17-22(13-14-28)15-19(4)5)25-16-20-9-11-21(12-10-20)18-27(7-2)8-3;/h9-12,19,22,28H,6-8,13-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyHHBQPBVKZWSRKH-UHFFFAOYSA-N
XLogP4.25
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
4-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]benzamide
CID 111714724
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111714562
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111714488

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715710) is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(CC)CC)cc1)NCC(CCO)CC(C)C.I.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is HHBQPBVKZWSRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O.HI/c1-6-24-23(26-17-22(13-14-28)15-19(4)5)25-16-20-9-11-21(12-10-20)18-27(7-2)8-3;/h9-12,19,22,28H,6-8,13-18H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 518.53 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).