1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C22H30N6S — CID 111852198

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1cccs1)N(C)C
InChIInChI=1S/C22H30N6S/c1-4-23-22(25-16-20(27(2)3)21-11-7-14-29-21)24-15-18-9-5-6-10-19(18)17-28-13-8-12-26-28/h5-14,20H,4,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyQRIIKOVKFOFAEX-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.35
Rot. Bonds9

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111852198) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111852198
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1cccs1)N(C)C
InChIInChI=1S/C22H30N6S/c1-4-23-22(25-16-20(27(2)3)21-11-7-14-29-21)24-15-18-9-5-6-10-19(18)17-28-13-8-12-26-28/h5-14,20H,4,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyQRIIKOVKFOFAEX-UHFFFAOYSA-N
XLogP3.35
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-[2-(diethylamino)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851300
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704837
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852192
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851916
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111852198) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1cccs1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is QRIIKOVKFOFAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-4-23-22(25-16-20(27(2)3)21-11-7-14-29-21)24-15-18-9-5-6-10-19(18)17-28-13-8-12-26-28/h5-14,20H,4,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 410.59 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111852198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).