1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C18H35N7 — CID 111700345

IUPAC1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(C1CCCCC1)N(C)C
InChIInChI=1S/C18H35N7/c1-5-17-23-22-14-25(17)12-11-20-18(19-2)21-13-16(24(3)4)15-9-7-6-8-10-15/h14-16H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyMUMRGPMTVXRNRK-UHFFFAOYSA-N
MW349.53 g/mol
LogP1.52
Rot. Bonds8

About 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111700345) has the molecular formula C18H35N7 and a molecular weight of 349.53 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111700345
Molecular FormulaC18H35N7
Molecular Weight349.53 g/mol
Exact Mass349.30
IUPAC Name1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(C1CCCCC1)N(C)C
InChIInChI=1S/C18H35N7/c1-5-17-23-22-14-25(17)12-11-20-18(19-2)21-13-16(24(3)4)15-9-7-6-8-10-15/h14-16H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyMUMRGPMTVXRNRK-UHFFFAOYSA-N
XLogP1.52
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 51.52
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'}

Analyze 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine with MolForge

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Related Compounds

1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
1-(3-cyclohexyloxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111519102
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698369
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111698503
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701073
1-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 97060359

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111700345) is 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCC(C1CCCCC1)N(C)C.
What is the InChIKey of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is MUMRGPMTVXRNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7/c1-5-17-23-22-14-25(17)12-11-20-18(19-2)21-13-16(24(3)4)15-9-7-6-8-10-15/h14-16H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 349.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111700345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).