1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C26H34IN5O2 — CID 111303852

IUPAC1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C26H33N5O2.HI/c1-27-26(29-19-23(24-8-7-17-33-24)30-14-4-2-5-15-30)28-18-21-10-12-22(13-11-21)20-31-16-6-3-9-25(31)32;/h3,6-13,16-17,23H,2,4-5,14-15,18-20H2,1H3,(H2,27,28,29);1H
InChIKeyXMCFDNVXJYXDEB-UHFFFAOYSA-N
MW575.50 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111303852) has the molecular formula C26H34IN5O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111303852
Molecular FormulaC26H34IN5O2
Molecular Weight575.50 g/mol
Exact Mass575.18
IUPAC Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C26H33N5O2.HI/c1-27-26(29-19-23(24-8-7-17-33-24)30-14-4-2-5-15-30)28-18-21-10-12-22(13-11-21)20-31-16-6-3-9-25(31)32;/h3,6-13,16-17,23H,2,4-5,14-15,18-20H2,1H3,(H2,27,28,29);1H
InChIKeyXMCFDNVXJYXDEB-UHFFFAOYSA-N
XLogP4.00
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111304294
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111007544
4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111304422
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001946
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111304494
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111303852) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XMCFDNVXJYXDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.HI/c1-27-26(29-19-23(24-8-7-17-33-24)30-14-4-2-5-15-30)28-18-21-10-12-22(13-11-21)20-31-16-6-3-9-25(31)32;/h3,6-13,16-17,23H,2,4-5,14-15,18-20H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).