1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C17H31IN4O2 — CID 111967938

IUPAC1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H30N4O2.HI/c1-3-18-17(20-12-15-7-9-21(2)13-15)19-8-5-10-22-14-16-6-4-11-23-16;/h7,9,13,16H,3-6,8,10-12,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyVWLJWMVGJVTSKE-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.28
Rot. Bonds9

About 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111967938) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111967938
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H30N4O2.HI/c1-3-18-17(20-12-15-7-9-21(2)13-15)19-8-5-10-22-14-16-6-4-11-23-16;/h7,9,13,16H,3-6,8,10-12,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyVWLJWMVGJVTSKE-UHFFFAOYSA-N
XLogP2.28
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.28
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-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111407216
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967877
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408832
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111967938) is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C)c1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is VWLJWMVGJVTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-3-18-17(20-12-15-7-9-21(2)13-15)19-8-5-10-22-14-16-6-4-11-23-16;/h7,9,13,16H,3-6,8,10-12,14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111967938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).