1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C19H33IN4O — CID 111047209

IUPAC1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C.I
InChIInChI=1S/C19H32N4O.HI/c1-15(14-24-3)22-19(20)21-12-17-9-4-5-10-18(17)13-23-11-7-6-8-16(23)2;/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyVWHASJJPNKJRBB-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.12
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111047209) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111047209
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C.I
InChIInChI=1S/C19H32N4O.HI/c1-15(14-24-3)22-19(20)21-12-17-9-4-5-10-18(17)13-23-11-7-6-8-16(23)2;/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyVWHASJJPNKJRBB-UHFFFAOYSA-N
XLogP3.12
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.12
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-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111047170
1-(3-methoxyphenyl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047150
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
2-[(1-ethylpiperidin-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111803465
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111047209) is 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VWHASJJPNKJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-15(14-24-3)22-19(20)21-12-17-9-4-5-10-18(17)13-23-11-7-6-8-16(23)2;/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).