2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C17H31N5OS — CID 111369061

IUPAC2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H31N5OS/c1-13(2)10-22-7-8-23-16(11-22)9-20-17(18-4)19-6-5-15-12-24-14(3)21-15/h12-13,16H,5-11H2,1-4H3,(H2,18,19,20)
InChIKeyAZBJNHONJMDNGA-UHFFFAOYSA-N
MW353.54 g/mol
LogP1.52
Rot. Bonds7

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111369061) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111369061
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H31N5OS/c1-13(2)10-22-7-8-23-16(11-22)9-20-17(18-4)19-6-5-15-12-24-14(3)21-15/h12-13,16H,5-11H2,1-4H3,(H2,18,19,20)
InChIKeyAZBJNHONJMDNGA-UHFFFAOYSA-N
XLogP1.52
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
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'}

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Related Compounds

2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933198
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 75424657
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111369148
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111355641
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369185
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111369061) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is AZBJNHONJMDNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-13(2)10-22-7-8-23-16(11-22)9-20-17(18-4)19-6-5-15-12-24-14(3)21-15/h12-13,16H,5-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 353.54 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111369061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).