2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C20H37IN4O — CID 111274082

IUPAC2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23(4)17-18-25-19-13-9-8-10-14-19;/h8-10,13-14H,5-7,11-12,15-18H2,1-4H3,(H,21,22);1H
InChIKeyUFNBNPFRWSEWNN-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.70
Rot. Bonds12

About 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274082) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274082
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23(4)17-18-25-19-13-9-8-10-14-19;/h8-10,13-14H,5-7,11-12,15-18H2,1-4H3,(H,21,22);1H
InChIKeyUFNBNPFRWSEWNN-UHFFFAOYSA-N
XLogP3.70
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111273666
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274082) is 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCCN(CC)CC)N(C)CCOc1ccccc1.I.
What is the InChIKey of 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is UFNBNPFRWSEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23(4)17-18-25-19-13-9-8-10-14-19;/h8-10,13-14H,5-7,11-12,15-18H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).