1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C20H37N5OS — CID 111012423

IUPAC1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCN(C)CCOC
InChIInChI=1S/C20H37N5OS/c1-4-21-20(22-10-8-11-24(2)14-15-26-3)23-17-18(19-9-7-16-27-19)25-12-5-6-13-25/h7,9,16,18H,4-6,8,10-15,17H2,1-3H3,(H2,21,22,23)
InChIKeyMQQSTNDOTAPVIZ-UHFFFAOYSA-N
MW395.62 g/mol
LogP2.41
Rot. Bonds12

About 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012423) has the molecular formula C20H37N5OS and a molecular weight of 395.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012423
Molecular FormulaC20H37N5OS
Molecular Weight395.62 g/mol
Exact Mass395.27
IUPAC Name1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCN(C)CCOC
InChIInChI=1S/C20H37N5OS/c1-4-21-20(22-10-8-11-24(2)14-15-26-3)23-17-18(19-9-7-16-27-19)25-12-5-6-13-25/h7,9,16,18H,4-6,8,10-15,17H2,1-3H3,(H2,21,22,23)
InChIKeyMQQSTNDOTAPVIZ-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.41
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-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012308
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111007833
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011911
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111011559
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111011573
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012423) is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCN(C)CCOC.
What is the InChIKey of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is MQQSTNDOTAPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS/c1-4-21-20(22-10-8-11-24(2)14-15-26-3)23-17-18(19-9-7-16-27-19)25-12-5-6-13-25/h7,9,16,18H,4-6,8,10-15,17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 395.62 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).