1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H31IN4OS — CID 111762572

IUPAC1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C20H30N4OS.HI/c1-2-10-21-20(22-11-9-17-7-5-14-25-17)23-16-18(19-8-6-15-26-19)24-12-3-4-13-24;/h5-8,14-15,18H,2-4,9-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyPNDNPHWTSMXADC-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.28
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111762572) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111762572
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C20H30N4OS.HI/c1-2-10-21-20(22-11-9-17-7-5-14-25-17)23-16-18(19-8-6-15-26-19)24-12-3-4-13-24;/h5-8,14-15,18H,2-4,9-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyPNDNPHWTSMXADC-UHFFFAOYSA-N
XLogP4.28
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111012214
1-[2-(furan-2-yl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-propylguanidine
CID 110051898
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541823
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111353544
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
1-[2-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111304565
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111762572) is 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is PNDNPHWTSMXADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-2-10-21-20(22-11-9-17-7-5-14-25-17)23-16-18(19-8-6-15-26-19)24-12-3-4-13-24;/h5-8,14-15,18H,2-4,9-13,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-propyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111762572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).