1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C19H28IN5 — CID 111956516

IUPAC1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2ccccc2C)CC1.I
InChIInChI=1S/C19H27N5.HI/c1-4-20-18(21-13-16-9-12-23-24(16)3)22-14-19(10-11-19)17-8-6-5-7-15(17)2;/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyPSCCMZJJFINRHW-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.13
Rot. Bonds6

About 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111956516) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111956516
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2ccccc2C)CC1.I
InChIInChI=1S/C19H27N5.HI/c1-4-20-18(21-13-16-9-12-23-24(16)3)22-14-19(10-11-19)17-8-6-5-7-15(17)2;/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyPSCCMZJJFINRHW-UHFFFAOYSA-N
XLogP3.13
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.13
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111595836
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954751
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690141
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687456
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954365
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111956516) is 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC1(c2ccccc2C)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PSCCMZJJFINRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-4-20-18(21-13-16-9-12-23-24(16)3)22-14-19(10-11-19)17-8-6-5-7-15(17)2;/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111956516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).