2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C17H30BrIN4S — CID 111017408

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCc2ccc(Br)s2)NCC)CC1.I
InChIInChI=1S/C17H29BrN4S.HI/c1-3-11-22-12-8-14(9-13-22)21-17(19-4-2)20-10-7-15-5-6-16(18)23-15;/h5-6,14H,3-4,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQROPYIJWQMWHQX-UHFFFAOYSA-N
MW529.33 g/mol
LogP4.10
Rot. Bonds7

About 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017408) has the molecular formula C17H30BrIN4S and a molecular weight of 529.33 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017408
Molecular FormulaC17H30BrIN4S
Molecular Weight529.33 g/mol
Exact Mass528.04
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCc2ccc(Br)s2)NCC)CC1.I
InChIInChI=1S/C17H29BrN4S.HI/c1-3-11-22-12-8-14(9-13-22)21-17(19-4-2)20-10-7-15-5-6-16(18)23-15;/h5-6,14H,3-4,7-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQROPYIJWQMWHQX-UHFFFAOYSA-N
XLogP4.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 54.10
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

2-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopentyl-3-ethylguanidine
CID 110990239
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018635
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111863262
1-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111016956
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019526
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018743
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017408) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCc2ccc(Br)s2)NCC)CC1.I.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is QROPYIJWQMWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN4S.HI/c1-3-11-22-12-8-14(9-13-22)21-17(19-4-2)20-10-7-15-5-6-16(18)23-15;/h5-6,14H,3-4,7-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 529.33 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).