1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C23H34FN5O — CID 111830156

IUPAC1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H34FN5O/c1-25-23(26-15-18-9-10-20(24)19(14-18)17-28(2)3)27-16-21(22-8-7-13-30-22)29-11-5-4-6-12-29/h7-10,13-14,21H,4-6,11-12,15-17H2,1-3H3,(H2,25,26,27)
InChIKeyWVUCRDPOTLOOIE-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.37
Rot. Bonds8

About 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111830156) has the molecular formula C23H34FN5O and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111830156
Molecular FormulaC23H34FN5O
Molecular Weight415.56 g/mol
Exact Mass415.27
IUPAC Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H34FN5O/c1-25-23(26-15-18-9-10-20(24)19(14-18)17-28(2)3)27-16-21(22-8-7-13-30-22)29-11-5-4-6-12-29/h7-10,13-14,21H,4-6,11-12,15-17H2,1-3H3,(H2,25,26,27)
InChIKeyWVUCRDPOTLOOIE-UHFFFAOYSA-N
XLogP3.37
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.37
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-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111833406
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009089
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007438
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111008175
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111830156) is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is WVUCRDPOTLOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O/c1-25-23(26-15-18-9-10-20(24)19(14-18)17-28(2)3)27-16-21(22-8-7-13-30-22)29-11-5-4-6-12-29/h7-10,13-14,21H,4-6,11-12,15-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 415.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111830156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).