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

C19H30IN5O — CID 111952824

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)cc1.I
InChIInChI=1S/C19H29N5O.HI/c1-6-25-13-17-9-7-16(8-10-17)11-21-19(20-4)22-12-18-14(2)23-24(5)15(18)3;/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyNTFWVKUPCOTVNW-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.06
Rot. Bonds7

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

1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952824) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952824
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)cc1.I
InChIInChI=1S/C19H29N5O.HI/c1-6-25-13-17-9-7-16(8-10-17)11-21-19(20-4)22-12-18-14(2)23-24(5)15(18)3;/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyNTFWVKUPCOTVNW-UHFFFAOYSA-N
XLogP3.06
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.06
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-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950720
methyl N-[4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111952908
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952498
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951587
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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111787467
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111783199
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952824) is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCOCc1ccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)cc1.I.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NTFWVKUPCOTVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-6-25-13-17-9-7-16(8-10-17)11-21-19(20-4)22-12-18-14(2)23-24(5)15(18)3;/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).