2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C20H37N7O3 — CID 111777925

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCc1nnc(C/N=C(\NCCCOCC2CCCO2)NCCN2CCOCC2)n1C
InChIInChI=1S/C20H37N7O3/c1-17-24-25-19(26(17)2)15-23-20(22-7-8-27-9-13-28-14-10-27)21-6-4-11-29-16-18-5-3-12-30-18/h18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyJWGVPKOPHHDYFB-UHFFFAOYSA-N
MW423.56 g/mol
LogP0.08
Rot. Bonds11

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111777925) has the molecular formula C20H37N7O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111777925
Molecular FormulaC20H37N7O3
Molecular Weight423.56 g/mol
Exact Mass423.30
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCc1nnc(C/N=C(\NCCCOCC2CCCO2)NCCN2CCOCC2)n1C
InChIInChI=1S/C20H37N7O3/c1-17-24-25-19(26(17)2)15-23-20(22-7-8-27-9-13-28-14-10-27)21-6-4-11-29-16-18-5-3-12-30-18/h18H,3-16H2,1-2H3,(H2,21,22,23)
InChIKeyJWGVPKOPHHDYFB-UHFFFAOYSA-N
XLogP0.08
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644008
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111843301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658364
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111777925) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is Cc1nnc(C/N=C(\NCCCOCC2CCCO2)NCCN2CCOCC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is JWGVPKOPHHDYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O3/c1-17-24-25-19(26(17)2)15-23-20(22-7-8-27-9-13-28-14-10-27)21-6-4-11-29-16-18-5-3-12-30-18/h18H,3-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 423.56 g/mol, XLogP of 0.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111777925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).