2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H28IN5O — CID 111965306

IUPAC2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCc1ccon1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(22-14-18-9-12-25-23-18)21-13-16-5-7-17(8-6-16)15-24-10-3-2-4-11-24;/h5-9,12H,2-4,10-11,13-15H2,1H3,(H2,20,21,22);1H
InChIKeyNAKXQPXZWXLHRD-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.14
Rot. Bonds6

About 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111965306) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111965306
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCc1ccon1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(22-14-18-9-12-25-23-18)21-13-16-5-7-17(8-6-16)15-24-10-3-2-4-11-24;/h5-9,12H,2-4,10-11,13-15H2,1H3,(H2,20,21,22);1H
InChIKeyNAKXQPXZWXLHRD-UHFFFAOYSA-N
XLogP3.14
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.14
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-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[(4-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964580
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111963898
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393871
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403342
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394473
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111965306) is 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCc1ccon1.I.
What is the InChIKey of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NAKXQPXZWXLHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-20-19(22-14-18-9-12-25-23-18)21-13-16-5-7-17(8-6-16)15-24-10-3-2-4-11-24;/h5-9,12H,2-4,10-11,13-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111965306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).