1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H35N7O — CID 111518169

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H35N7O/c1-4-22-28-27-18-30(22)10-9-24-23(25-15-19(2)3)26-16-20-7-5-6-8-21(20)17-29-11-13-31-14-12-29/h5-8,18H,2,4,9-17H2,1,3H3,(H2,24,25,26)
InChIKeyHXDDMCKKKNERTF-UHFFFAOYSA-N
MW425.58 g/mol
LogP1.98
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111518169) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111518169
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H35N7O/c1-4-22-28-27-18-30(22)10-9-24-23(25-15-19(2)3)26-16-20-7-5-6-8-21(20)17-29-11-13-31-14-12-29/h5-8,18H,2,4,9-17H2,1,3H3,(H2,24,25,26)
InChIKeyHXDDMCKKKNERTF-UHFFFAOYSA-N
XLogP1.98
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111517005
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518175
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111512652
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111512650
2-[(4-chlorophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111510487
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111517084
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111518169) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C=C(C)CN/C(=N\Cc1ccccc1CN1CCOCC1)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is HXDDMCKKKNERTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-22-28-27-18-30(22)10-9-24-23(25-15-19(2)3)26-16-20-7-5-6-8-21(20)17-29-11-13-31-14-12-29/h5-8,18H,2,4,9-17H2,1,3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 425.58 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111518169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).