1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine

C21H29N5OS — CID 110058046

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C21H29N5OS/c1-15(13-20-16(2)25-26(4)17(20)3)24-21(23-14-19-8-6-12-28-19)22-10-9-18-7-5-11-27-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyJMNLAPDRQSGBRU-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.60
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (PubChem CID 110058046) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
PubChem CID110058046
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C21H29N5OS/c1-15(13-20-16(2)25-26(4)17(20)3)24-21(23-14-19-8-6-12-28-19)22-10-9-18-7-5-11-27-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyJMNLAPDRQSGBRU-UHFFFAOYSA-N
XLogP3.60
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.60
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-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110051322
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058027
2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058035
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058058
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058022
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110052381
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (CID 110058046) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is Cc1nn(C)c(C)c1CC(C)N/C(=N/Cc1cccs1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The InChIKey is JMNLAPDRQSGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-15(13-20-16(2)25-26(4)17(20)3)24-21(23-14-19-8-6-12-28-19)22-10-9-18-7-5-11-27-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is sourced from PubChem (CID 110058046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).