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

C22H28IN5O — CID 111950720

IUPAC2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccccc2)cc1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C22H27N5O.HI/c1-16-21(17(2)27(4)26-16)15-25-22(23-3)24-14-18-10-12-20(13-11-18)28-19-8-6-5-7-9-19;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyUJQNVYCPLLCCNX-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.31
Rot. Bonds6

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

2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111950720) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111950720
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccccc2)cc1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C22H27N5O.HI/c1-16-21(17(2)27(4)26-16)15-25-22(23-3)24-14-18-10-12-20(13-11-18)28-19-8-6-5-7-9-19;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyUJQNVYCPLLCCNX-UHFFFAOYSA-N
XLogP4.31
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.31
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

1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952824
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
methyl N-[4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111952908
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951328
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951587
1-ethyl-2-[(3-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953192
N,N-dimethyl-4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111952463
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111950720) is 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2ccccc2)cc1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UJQNVYCPLLCCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-16-21(17(2)27(4)26-16)15-25-22(23-3)24-14-18-10-12-20(13-11-18)28-19-8-6-5-7-9-19;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).