1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C21H35N7O — CID 111767173

IUPAC1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1nnc2ccccn12
InChIInChI=1S/C21H35N7O/c1-4-22-21(24-14-18-16-27(12-13-29-18)15-17(2)3)23-10-7-9-20-26-25-19-8-5-6-11-28(19)20/h5-6,8,11,17-18H,4,7,9-10,12-16H2,1-3H3,(H2,22,23,24)
InChIKeyMWSUNBKXFDKZNT-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.57
Rot. Bonds9

About 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111767173) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111767173
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1nnc2ccccn12
InChIInChI=1S/C21H35N7O/c1-4-22-21(24-14-18-16-27(12-13-29-18)15-17(2)3)23-10-7-9-20-26-25-19-8-5-6-11-28(19)20/h5-6,8,11,17-18H,4,7,9-10,12-16H2,1-3H3,(H2,22,23,24)
InChIKeyMWSUNBKXFDKZNT-UHFFFAOYSA-N
XLogP1.57
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111797012
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369388
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369988
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111136494
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760407
1-(3-cyclopropylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111796988
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368488
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111369209
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369133

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111767173) is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is MWSUNBKXFDKZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-4-22-21(24-14-18-16-27(12-13-29-18)15-17(2)3)23-10-7-9-20-26-25-19-8-5-6-11-28(19)20/h5-6,8,11,17-18H,4,7,9-10,12-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111767173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).