1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine

C15H23N7O — CID 111698917

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccnc(OC)c1
InChIInChI=1S/C15H23N7O/c1-4-13-21-20-11-22(13)8-7-18-15(16-2)19-10-12-5-6-17-14(9-12)23-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,18,19)
InChIKeySHVZYPTWKZXZNB-UHFFFAOYSA-N
MW317.40 g/mol
LogP0.61
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111698917) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID111698917
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccnc(OC)c1
InChIInChI=1S/C15H23N7O/c1-4-13-21-20-11-22(13)8-7-18-15(16-2)19-10-12-5-6-17-14(9-12)23-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,18,19)
InChIKeySHVZYPTWKZXZNB-UHFFFAOYSA-N
XLogP0.61
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.61
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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine
CID 111698913
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111698957
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111700151
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111701684
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111699402
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111699331
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[(3-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699839
methyl N-[4-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111700393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (CID 111698917) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCc1ccnc(OC)c1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is SHVZYPTWKZXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-4-13-21-20-11-22(13)8-7-18-15(16-2)19-10-12-5-6-17-14(9-12)23-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,18,19).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 317.40 g/mol, XLogP of 0.61, 7 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-methoxy-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111698917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).