2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H29IN4O2 — CID 111092749

IUPAC2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(12-22-2)20-17(18)19-10-14-7-8-21(11-14)15-5-4-6-16(9-15)23-3;/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyKOLDGNFLPAOVOA-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.08
Rot. Bonds7

About 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111092749) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111092749
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(12-22-2)20-17(18)19-10-14-7-8-21(11-14)15-5-4-6-16(9-15)23-3;/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyKOLDGNFLPAOVOA-UHFFFAOYSA-N
XLogP2.08
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111082127
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721600
1-(6-methylheptan-2-yl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111065722
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402389
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234932
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145269

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111092749) is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC1CCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is KOLDGNFLPAOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13(12-22-2)20-17(18)19-10-14-7-8-21(11-14)15-5-4-6-16(9-15)23-3;/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111092749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).