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

C18H33N5OS — CID 111931291

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCc1nc(CCN/C(=N\C)NCC(C(C)C)N2CCOCC2)cs1
InChIInChI=1S/C18H33N5OS/c1-5-17-22-15(13-25-17)6-7-20-18(19-4)21-12-16(14(2)3)23-8-10-24-11-9-23/h13-14,16H,5-12H2,1-4H3,(H2,19,20,21)
InChIKeyXKGKXQTVMQJZRN-UHFFFAOYSA-N
MW367.56 g/mol
LogP1.77
Rot. Bonds8

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

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931291) has the molecular formula C18H33N5OS and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931291
Molecular FormulaC18H33N5OS
Molecular Weight367.56 g/mol
Exact Mass367.24
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCc1nc(CCN/C(=N\C)NCC(C(C)C)N2CCOCC2)cs1
InChIInChI=1S/C18H33N5OS/c1-5-17-22-15(13-25-17)6-7-20-18(19-4)21-12-16(14(2)3)23-8-10-24-11-9-23/h13-14,16H,5-12H2,1-4H3,(H2,19,20,21)
InChIKeyXKGKXQTVMQJZRN-UHFFFAOYSA-N
XLogP1.77
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 51.77
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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309167
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111090723
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932501
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930422
1-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94029050
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111246933
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111931841

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931291) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCc1nc(CCN/C(=N\C)NCC(C(C)C)N2CCOCC2)cs1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is XKGKXQTVMQJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS/c1-5-17-22-15(13-25-17)6-7-20-18(19-4)21-12-16(14(2)3)23-8-10-24-11-9-23/h13-14,16H,5-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 367.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).