1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C13H25IN4O — CID 111967226

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NC(C)COC.I
InChIInChI=1S/C13H24N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-8-12-6-7-17(3)9-12;/h6-7,9,11H,5,8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyDMTHJNMWTHNZDP-UHFFFAOYSA-N
MW380.27 g/mol
LogP1.73
Rot. Bonds6

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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111967226) has the molecular formula C13H25IN4O and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111967226
Molecular FormulaC13H25IN4O
Molecular Weight380.27 g/mol
Exact Mass380.11
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NC(C)COC.I
InChIInChI=1S/C13H24N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-8-12-6-7-17(3)9-12;/h6-7,9,11H,5,8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyDMTHJNMWTHNZDP-UHFFFAOYSA-N
XLogP1.73
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234708
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111235117
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111967226) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DMTHJNMWTHNZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-8-12-6-7-17(3)9-12;/h6-7,9,11H,5,8,10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 380.27 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).