1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C23H35N7O — CID 111791246

IUPAC1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H35N7O/c1-2-24-22(25-16-19-7-6-8-20(15-19)21-27-18-28-29-21)26-17-23(9-4-3-5-10-23)30-11-13-31-14-12-30/h6-8,15,18H,2-5,9-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyHTOAFOILDBDJPH-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.56
Rot. Bonds7

About 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111791246) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111791246
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H35N7O/c1-2-24-22(25-16-19-7-6-8-20(15-19)21-27-18-28-29-21)26-17-23(9-4-3-5-10-23)30-11-13-31-14-12-30/h6-8,15,18H,2-5,9-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyHTOAFOILDBDJPH-UHFFFAOYSA-N
XLogP2.56
TPSA90.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771472
2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795370
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004388
3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111003288
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111787793
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-ethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111779856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111791246) is 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is HTOAFOILDBDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-2-24-22(25-16-19-7-6-8-20(15-19)21-27-18-28-29-21)26-17-23(9-4-3-5-10-23)30-11-13-31-14-12-30/h6-8,15,18H,2-5,9-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29).
What are the key properties of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 425.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111791246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).