1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

C22H33IN4S — CID 111666639

IUPAC1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCc1ccccc1.I
InChIInChI=1S/C22H32N4S.HI/c1-3-23-22(24-14-13-18-9-5-4-6-10-18)25-17-19-11-7-15-26(2)21(19)20-12-8-16-27-20;/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeyYKNJDFZYYCAXOZ-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.55
Rot. Bonds7

About 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111666639) has the molecular formula C22H33IN4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111666639
Molecular FormulaC22H33IN4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCc1ccccc1.I
InChIInChI=1S/C22H32N4S.HI/c1-3-23-22(24-14-13-18-9-5-4-6-10-18)25-17-19-11-7-15-26(2)21(19)20-12-8-16-27-20;/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeyYKNJDFZYYCAXOZ-UHFFFAOYSA-N
XLogP4.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111666453
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111665958
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111665852
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111666057
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111666058
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 111666042
ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111666797
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111665996
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111666559

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111666639) is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is YKNJDFZYYCAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S.HI/c1-3-23-22(24-14-13-18-9-5-4-6-10-18)25-17-19-11-7-15-26(2)21(19)20-12-8-16-27-20;/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 512.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).