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

C20H36IN5O — CID 111896318

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(CN2CCCN(C)CC2)cc1.I
InChIInChI=1S/C20H35N5O.HI/c1-4-26-15-10-22-20(21-2)23-16-18-6-8-19(9-7-18)17-25-12-5-11-24(3)13-14-25;/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeySKXHCVRDJGMOET-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.14
Rot. Bonds8

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

1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111896318) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111896318
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(CN2CCCN(C)CC2)cc1.I
InChIInChI=1S/C20H35N5O.HI/c1-4-26-15-10-22-20(21-2)23-16-18-6-8-19(9-7-18)17-25-12-5-11-24(3)13-14-25;/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeySKXHCVRDJGMOET-UHFFFAOYSA-N
XLogP2.14
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
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'}

Analyze 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394046
1-hexyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111161716
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957716
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109469661
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588890

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111896318) is 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCOCCN/C(=N\C)NCc1ccc(CN2CCCN(C)CC2)cc1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SKXHCVRDJGMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-4-26-15-10-22-20(21-2)23-16-18-6-8-19(9-7-18)17-25-12-5-11-24(3)13-14-25;/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111896318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).