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

C22H41IN4O — CID 111641841

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C22H40N4O.HI/c1-6-23-22(24-16-9-10-18-26(7-2)8-3)25-17-15-19(4)20-11-13-21(27-5)14-12-20;/h11-14,19H,6-10,15-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyNEUUTWWXYSVLCZ-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.48
Rot. Bonds13

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

2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111641841) has the molecular formula C22H41IN4O and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
PubChem CID111641841
Molecular FormulaC22H41IN4O
Molecular Weight504.50 g/mol
Exact Mass504.23
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C22H40N4O.HI/c1-6-23-22(24-16-9-10-18-26(7-2)8-3)25-17-15-19(4)20-11-13-21(27-5)14-12-20;/h11-14,19H,6-10,15-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyNEUUTWWXYSVLCZ-UHFFFAOYSA-N
XLogP4.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.48
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-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111641243
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111641841) is 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN(CC)CC)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The InChIKey is NEUUTWWXYSVLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O.HI/c1-6-23-22(24-16-9-10-18-26(7-2)8-3)25-17-15-19(4)20-11-13-21(27-5)14-12-20;/h11-14,19H,6-10,15-18H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 504.50 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111641841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).