1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C13H25N7 — CID 111708135

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN(CCN/C(=N\C)NCc1ncnn1C)C1CC1
InChIInChI=1S/C13H25N7/c1-4-20(11-5-6-11)8-7-15-13(14-2)16-9-12-17-10-18-19(12)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyHMTHFPKKWOKGPJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP-0.04
Rot. Bonds7

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708135) has the molecular formula C13H25N7 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708135
Molecular FormulaC13H25N7
Molecular Weight279.39 g/mol
Exact Mass279.22
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN(CCN/C(=N\C)NCc1ncnn1C)C1CC1
InChIInChI=1S/C13H25N7/c1-4-20(11-5-6-11)8-7-15-13(14-2)16-9-12-17-10-18-19(12)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyHMTHFPKKWOKGPJ-UHFFFAOYSA-N
XLogP-0.04
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705594
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956464
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534091
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 56801277
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708135) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN(CCN/C(=N\C)NCc1ncnn1C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is HMTHFPKKWOKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7/c1-4-20(11-5-6-11)8-7-15-13(14-2)16-9-12-17-10-18-19(12)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 279.39 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).