1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H25N7O — CID 111705033

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncnn1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C16H25N7O/c1-17-16(19-11-15-20-12-21-22(15)2)18-10-13(14-6-5-9-24-14)23-7-3-4-8-23/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyUDUZECLVIPAJGD-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.91
Rot. Bonds6

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705033) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705033
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncnn1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C16H25N7O/c1-17-16(19-11-15-20-12-21-22(15)2)18-10-13(14-6-5-9-24-14)23-7-3-4-8-23/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyUDUZECLVIPAJGD-UHFFFAOYSA-N
XLogP0.91
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708150
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111303983
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969958
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111779957
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111008511
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111593495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705033) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ncnn1C)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is UDUZECLVIPAJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-17-16(19-11-15-20-12-21-22(15)2)18-10-13(14-6-5-9-24-14)23-7-3-4-8-23/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).