1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine

C24H35FN4O2 — CID 110054856

IUPAC1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C24H35FN4O2/c1-4-18(2)27-24(26-12-9-21-6-5-15-31-21)28-20-10-13-29(14-11-20)17-19-7-8-23(30-3)22(25)16-19/h5-8,15-16,18,20H,4,9-14,17H2,1-3H3,(H2,26,27,28)
InChIKeyYINXKLUEBSZDPT-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.97
Rot. Bonds9

About 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine

1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110054856) has the molecular formula C24H35FN4O2 and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
PubChem CID110054856
Molecular FormulaC24H35FN4O2
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C24H35FN4O2/c1-4-18(2)27-24(26-12-9-21-6-5-15-31-21)28-20-10-13-29(14-11-20)17-19-7-8-23(30-3)22(25)16-19/h5-8,15-16,18,20H,4,9-14,17H2,1-3H3,(H2,26,27,28)
InChIKeyYINXKLUEBSZDPT-UHFFFAOYSA-N
XLogP3.97
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.97
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'}

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Related Compounds

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054867
1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236250
1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110058667
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054414
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111991478
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55958505
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
2-[2-(furan-2-yl)ethyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110055095
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053685
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136701277

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine (CID 110054856) is 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine is CCC(C)N/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is YINXKLUEBSZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O2/c1-4-18(2)27-24(26-12-9-21-6-5-15-31-21)28-20-10-13-29(14-11-20)17-19-7-8-23(30-3)22(25)16-19/h5-8,15-16,18,20H,4,9-14,17H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine?
1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 430.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110054856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).