2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C21H31N5OS — CID 109406424

IUPAC2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCC(c1cccs1)N1CCOC(C)C1
InChIInChI=1S/C21H31N5OS/c1-16-13-23-8-6-18(16)7-9-24-21(22-3)25-14-19(20-5-4-12-28-20)26-10-11-27-17(2)15-26/h4-6,8,12-13,17,19H,7,9-11,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyMVOWZUAYAYDRRI-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.62
Rot. Bonds7

About 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109406424) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109406424
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCC(c1cccs1)N1CCOC(C)C1
InChIInChI=1S/C21H31N5OS/c1-16-13-23-8-6-18(16)7-9-24-21(22-3)25-14-19(20-5-4-12-28-20)26-10-11-27-17(2)15-26/h4-6,8,12-13,17,19H,7,9-11,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyMVOWZUAYAYDRRI-UHFFFAOYSA-N
XLogP2.62
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.62
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-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111966191
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966061
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111966172
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111966428
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109402082
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111837621
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111998758
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284859
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109406424) is 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is C/N=C(\NCCc1ccncc1C)NCC(c1cccs1)N1CCOC(C)C1.
What is the InChIKey of 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is MVOWZUAYAYDRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-16-13-23-8-6-18(16)7-9-24-21(22-3)25-14-19(20-5-4-12-28-20)26-10-11-27-17(2)15-26/h4-6,8,12-13,17,19H,7,9-11,14-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109406424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).