1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine

C23H40N4O2S — CID 111667792

IUPAC1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCCOC1CCOCC1
InChIInChI=1S/C23H40N4O2S/c1-3-24-23(25-11-5-14-29-20-9-15-28-16-10-20)26-18-21(22-6-4-17-30-22)27-12-7-19(2)8-13-27/h4,6,17,19-21H,3,5,7-16,18H2,1-2H3,(H2,24,25,26)
InChIKeyDNJZRIRKJDQHMH-UHFFFAOYSA-N
MW436.67 g/mol
LogP3.66
Rot. Bonds10

About 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine

1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667792) has the molecular formula C23H40N4O2S and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667792
Molecular FormulaC23H40N4O2S
Molecular Weight436.67 g/mol
Exact Mass436.29
IUPAC Name1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCCOC1CCOCC1
InChIInChI=1S/C23H40N4O2S/c1-3-24-23(25-11-5-14-29-20-9-15-28-16-10-20)26-18-21(22-6-4-17-30-22)27-12-7-19(2)8-13-27/h4,6,17,19-21H,3,5,7-16,18H2,1-2H3,(H2,24,25,26)
InChIKeyDNJZRIRKJDQHMH-UHFFFAOYSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648507
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-phenoxypropyl)guanidine
CID 111283759
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667723
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-phenylmethoxybutyl)guanidine
CID 111283743
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323642
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283627
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323502

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667792) is 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine is CCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCCOC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is DNJZRIRKJDQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2S/c1-3-24-23(25-11-5-14-29-20-9-15-28-16-10-20)26-18-21(22-6-4-17-30-22)27-12-7-19(2)8-13-27/h4,6,17,19-21H,3,5,7-16,18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 436.67 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).