2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H28IN5O — CID 111951618

IUPAC2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H27N5O.HI/c1-13-8-6-7-9-17(13)24-11-10-20-18(19-4)21-12-16-14(2)22-23(5)15(16)3;/h6-9H,10-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyPMSNSPCGFNVZFH-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.71
Rot. Bonds6

About 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951618) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951618
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H27N5O.HI/c1-13-8-6-7-9-17(13)24-11-10-20-18(19-4)21-12-16-14(2)22-23(5)15(16)3;/h6-9H,10-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyPMSNSPCGFNVZFH-UHFFFAOYSA-N
XLogP2.71
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.71
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

2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951616
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953273
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953000
1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110954917
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111787694
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951618) is 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccccc1C)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PMSNSPCGFNVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-13-8-6-7-9-17(13)24-11-10-20-18(19-4)21-12-16-14(2)22-23(5)15(16)3;/h6-9H,10-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).