1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

C17H38IN5O — CID 111223356

IUPAC1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C17H37N5O.HI/c1-4-21-12-14-22(15-13-21)11-7-6-9-19-17(18-3)20-10-8-16-23-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyTUNNYHLRYRXMTC-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.61
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide

1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111223356) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111223356
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C17H37N5O.HI/c1-4-21-12-14-22(15-13-21)11-7-6-9-19-17(18-3)20-10-8-16-23-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyTUNNYHLRYRXMTC-UHFFFAOYSA-N
XLogP1.61
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.61
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'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946168
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644144
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647559
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401738
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
1-(3-ethoxypropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111223155
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide (CID 111223356) is 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCCCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is TUNNYHLRYRXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-4-21-12-14-22(15-13-21)11-7-6-9-19-17(18-3)20-10-8-16-23-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111223356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).