2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C23H35N5O2S — CID 111284361

IUPAC2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCCC1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C23H35N5O2S/c1-18-7-8-21(30-18)19(27-9-3-4-10-27)16-25-23(24-2)26-17-20(22-6-5-15-31-22)28-11-13-29-14-12-28/h5-8,15,19-20H,3-4,9-14,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyKJLLXZRWAMSLMS-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.02
Rot. Bonds8

About 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111284361) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111284361
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCCC1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C23H35N5O2S/c1-18-7-8-21(30-18)19(27-9-3-4-10-27)16-25-23(24-2)26-17-20(22-6-5-15-31-22)28-11-13-29-14-12-28/h5-8,15,19-20H,3-4,9-14,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyKJLLXZRWAMSLMS-UHFFFAOYSA-N
XLogP3.02
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012880
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012343
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834334
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893537
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111284361) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(\NCC(c1ccc(C)o1)N1CCCC1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is KJLLXZRWAMSLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-18-7-8-21(30-18)19(27-9-3-4-10-27)16-25-23(24-2)26-17-20(22-6-5-15-31-22)28-11-13-29-14-12-28/h5-8,15,19-20H,3-4,9-14,16-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 445.63 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111284361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).