1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide

C24H37IN4O2 — CID 111641089

IUPAC1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C24H36N4O2.HI/c1-5-25-24(27-15-14-19(2)21-8-12-23(30-4)13-9-21)28-18-20-6-10-22(11-7-20)26-16-17-29-3;/h6-13,19,26H,5,14-18H2,1-4H3,(H2,25,27,28);1H
InChIKeyNTOJLHPBRHIOME-UHFFFAOYSA-N
MW540.49 g/mol
LogP4.62
Rot. Bonds12

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

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111641089) has the molecular formula C24H37IN4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
PubChem CID111641089
Molecular FormulaC24H37IN4O2
Molecular Weight540.49 g/mol
Exact Mass540.20
IUPAC Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C24H36N4O2.HI/c1-5-25-24(27-15-14-19(2)21-8-12-23(30-4)13-9-21)28-18-20-6-10-22(11-7-20)26-16-17-29-3;/h6-13,19,26H,5,14-18H2,1-4H3,(H2,25,27,28);1H
InChIKeyNTOJLHPBRHIOME-UHFFFAOYSA-N
XLogP4.62
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111714562
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249936
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199058
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111640716
methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111640671

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111641089) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The InChIKey is NTOJLHPBRHIOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2.HI/c1-5-25-24(27-15-14-19(2)21-8-12-23(30-4)13-9-21)28-18-20-6-10-22(11-7-20)26-16-17-29-3;/h6-13,19,26H,5,14-18H2,1-4H3,(H2,25,27,28);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111641089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).