2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C17H22N6 — CID 111367311

IUPAC2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H22N6/c1-4-19-17(22(2)12-16-11-21-23(3)13-16)20-10-15-7-5-6-14(8-15)9-18/h5-8,11,13H,4,10,12H2,1-3H3,(H,19,20)
InChIKeyXTDBZOYBICEURI-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.89
Rot. Bonds5

About 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111367311) has the molecular formula C17H22N6 and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111367311
Molecular FormulaC17H22N6
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Name2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H22N6/c1-4-19-17(22(2)12-16-11-21-23(3)13-16)20-10-15-7-5-6-14(8-15)9-18/h5-8,11,13H,4,10,12H2,1-3H3,(H,19,20)
InChIKeyXTDBZOYBICEURI-UHFFFAOYSA-N
XLogP1.89
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
2-[(3-cyanophenyl)methyl]-3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111366983
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111981979
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111367311) is 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(C#N)c1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XTDBZOYBICEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-4-19-17(22(2)12-16-11-21-23(3)13-16)20-10-15-7-5-6-14(8-15)9-18/h5-8,11,13H,4,10,12H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 310.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).