2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C21H35N7O2 — CID 111007707

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H35N7O2/c1-4-29-13-8-10-22-21(24-16-20-26-25-17(2)27(20)3)23-15-18(19-9-7-14-30-19)28-11-5-6-12-28/h7,9,14,18H,4-6,8,10-13,15-16H2,1-3H3,(H2,22,23,24)
InChIKeyVSBGMTXHGHPGLR-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.02
Rot. Bonds11

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111007707) has the molecular formula C21H35N7O2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111007707
Molecular FormulaC21H35N7O2
Molecular Weight417.56 g/mol
Exact Mass417.29
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H35N7O2/c1-4-29-13-8-10-22-21(24-16-20-26-25-17(2)27(20)3)23-15-18(19-9-7-14-30-19)28-11-5-6-12-28/h7,9,14,18H,4-6,8,10-13,15-16H2,1-3H3,(H2,22,23,24)
InChIKeyVSBGMTXHGHPGLR-UHFFFAOYSA-N
XLogP2.02
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111305014
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111770421
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111008099
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
CID 111770392
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936996
1-(3-ethoxypropyl)-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111027448
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685860
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011974

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111007707) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is VSBGMTXHGHPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O2/c1-4-29-13-8-10-22-21(24-16-20-26-25-17(2)27(20)3)23-15-18(19-9-7-14-30-19)28-11-5-6-12-28/h7,9,14,18H,4-6,8,10-13,15-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 417.56 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111007707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).