2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine

C21H30N4OS — CID 111722071

IUPAC2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC1CN(C(C/N=C(\N)Nc2cccc(C(C)C)c2)c2cccs2)CCO1
InChIInChI=1S/C21H30N4OS/c1-15(2)17-6-4-7-18(12-17)24-21(22)23-13-19(20-8-5-11-27-20)25-9-10-26-16(3)14-25/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyCPDOOLUFZKRKAL-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine

2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111722071) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111722071
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC1CN(C(C/N=C(\N)Nc2cccc(C(C)C)c2)c2cccs2)CCO1
InChIInChI=1S/C21H30N4OS/c1-15(2)17-6-4-7-18(12-17)24-21(22)23-13-19(20-8-5-11-27-20)25-9-10-26-16(3)14-25/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyCPDOOLUFZKRKAL-UHFFFAOYSA-N
XLogP4.06
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 119142402
2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111027042
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(4-methylphenyl)guanidine
CID 111722037
1-butan-2-yl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111722041
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111721995
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111054413
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
1-(3,5-dimethylphenyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111027009
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965952
2-methyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)morpholine-4-carboximidamide
CID 120661078
2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111096065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111722071) is 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine is CC1CN(C(C/N=C(\N)Nc2cccc(C(C)C)c2)c2cccs2)CCO1.
What is the InChIKey of 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is CPDOOLUFZKRKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15(2)17-6-4-7-18(12-17)24-21(22)23-13-19(20-8-5-11-27-20)25-9-10-26-16(3)14-25/h4-8,11-12,15-16,19H,9-10,13-14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111722071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).