1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine

C22H29FN4O — CID 136701277

IUPAC1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-2-12-24-22(25-13-9-21-4-3-16-28-21)26-20-10-14-27(15-11-20)17-18-5-7-19(23)8-6-18/h2-8,16,20H,1,9-15,17H2,(H2,24,25,26)
InChIKeyDSAASLVGLGTMRL-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.35
Rot. Bonds8

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 136701277) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID136701277
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-2-12-24-22(25-13-9-21-4-3-16-28-21)26-20-10-14-27(15-11-20)17-18-5-7-19(23)8-6-18/h2-8,16,20H,1,9-15,17H2,(H2,24,25,26)
InChIKeyDSAASLVGLGTMRL-UHFFFAOYSA-N
XLogP3.35
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.35
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054414
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-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-prop-2-enylguanidine
CID 136727214
4-benzyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136925072
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136701322
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
CID 136922944
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 110054472
1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110986955
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054053
1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236250
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine (CID 136701277) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CCc1ccco1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is DSAASLVGLGTMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-2-12-24-22(25-13-9-21-4-3-16-28-21)26-20-10-14-27(15-11-20)17-18-5-7-19(23)8-6-18/h2-8,16,20H,1,9-15,17H2,(H2,24,25,26).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 384.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).