1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine

C17H30N4OS — CID 111899237

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCOCC1
InChIInChI=1S/C17H30N4OS/c1-3-18-17(20-14-16-7-6-15(2)23-16)19-8-4-5-9-21-10-12-22-13-11-21/h6-7H,3-5,8-14H2,1-2H3,(H2,18,19,20)
InChIKeyQZVPDKWWVDOZJO-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.22
Rot. Bonds8

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111899237) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111899237
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCOCC1
InChIInChI=1S/C17H30N4OS/c1-3-18-17(20-14-16-7-6-15(2)23-16)19-8-4-5-9-21-10-12-22-13-11-21/h6-7H,3-5,8-14H2,1-2H3,(H2,18,19,20)
InChIKeyQZVPDKWWVDOZJO-UHFFFAOYSA-N
XLogP2.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259085
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898672
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111955987
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (CID 111899237) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is QZVPDKWWVDOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-3-18-17(20-14-16-7-6-15(2)23-16)19-8-4-5-9-21-10-12-22-13-11-21/h6-7H,3-5,8-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 338.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111899237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).