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

C20H31N7O — CID 111518175

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C20H31N7O/c1-3-19-25-24-16-27(19)9-8-22-20(21-2)23-14-17-6-4-5-7-18(17)15-26-10-12-28-13-11-26/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyWPMBSTPEDCTGMW-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.04
Rot. Bonds8

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111518175) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111518175
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C20H31N7O/c1-3-19-25-24-16-27(19)9-8-22-20(21-2)23-14-17-6-4-5-7-18(17)15-26-10-12-28-13-11-26/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyWPMBSTPEDCTGMW-UHFFFAOYSA-N
XLogP1.04
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.04
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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111698954
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
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111701656
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111698872
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
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699406
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-phenylmethoxyphenyl)methyl]guanidine
CID 111698643
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111518175) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCc1nncn1CCN/C(=N\C)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is WPMBSTPEDCTGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-3-19-25-24-16-27(19)9-8-22-20(21-2)23-14-17-6-4-5-7-18(17)15-26-10-12-28-13-11-26/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 385.52 g/mol, XLogP of 1.04, 8 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]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).