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

C18H33IN4S — CID 111666645

IUPAC1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC.I
InChIInChI=1S/C18H32N4S.HI/c1-4-6-11-20-18(19-5-2)21-14-15-9-7-12-22(3)17(15)16-10-8-13-23-16;/h8,10,13,15,17H,4-7,9,11-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyGGVBCWBOBMKLFY-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.10
Rot. Bonds7

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

1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666645) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111666645
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC.I
InChIInChI=1S/C18H32N4S.HI/c1-4-6-11-20-18(19-5-2)21-14-15-9-7-12-22(3)17(15)16-10-8-13-23-16;/h8,10,13,15,17H,4-7,9,11-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyGGVBCWBOBMKLFY-UHFFFAOYSA-N
XLogP4.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'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-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023
ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111666797
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
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-prop-2-enylguanidine
CID 111666042
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111665852
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111665996
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]pyridine-3-carboxamide;hydroiodide
CID 111666559

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666645) is 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GGVBCWBOBMKLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-4-6-11-20-18(19-5-2)21-14-15-9-7-12-22(3)17(15)16-10-8-13-23-16;/h8,10,13,15,17H,4-7,9,11-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.46 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 1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).