1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C20H29N5S — CID 111261165

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC1CCCN1CC
InChIInChI=1S/C20H29N5S/c1-3-21-20(22-13-17-11-8-12-25(17)4-2)23-14-19-24-18(15-26-19)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyAKPLWZSIOVCVGI-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.35
Rot. Bonds7

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111261165) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111261165
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC1CCCN1CC
InChIInChI=1S/C20H29N5S/c1-3-21-20(22-13-17-11-8-12-25(17)4-2)23-14-19-24-18(15-26-19)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyAKPLWZSIOVCVGI-UHFFFAOYSA-N
XLogP3.35
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.35
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'}

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Related Compounds

2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111020000
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 110983182
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261600
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109416855
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111392795
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038310
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964663

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111261165) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is AKPLWZSIOVCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-3-21-20(22-13-17-11-8-12-25(17)4-2)23-14-19-24-18(15-26-19)16-9-6-5-7-10-16/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111261165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).