1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C20H28ClIN4O — CID 110054053

IUPAC1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C20H27ClN4O.HI/c1-22-20(23-11-8-19-3-2-14-26-19)24-18-9-12-25(13-10-18)15-16-4-6-17(21)7-5-16;/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,24);1H
InChIKeyZGTDKRHQYHJNMK-UHFFFAOYSA-N
MW502.83 g/mol
LogP3.92
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110054053) has the molecular formula C20H28ClIN4O and a molecular weight of 502.83 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110054053
Molecular FormulaC20H28ClIN4O
Molecular Weight502.83 g/mol
Exact Mass502.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C20H27ClN4O.HI/c1-22-20(23-11-8-19-3-2-14-26-19)24-18-9-12-25(13-10-18)15-16-4-6-17(21)7-5-16;/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,24);1H
InChIKeyZGTDKRHQYHJNMK-UHFFFAOYSA-N
XLogP3.92
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.83
LogP ≤ 53.92
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': 'iodine', '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-methylguanidine;hydroiodide
CID 110054867
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054443
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110986955
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354304
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenylcyclohexyl)guanidine
CID 110054544

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110054053) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZGTDKRHQYHJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O.HI/c1-22-20(23-11-8-19-3-2-14-26-19)24-18-9-12-25(13-10-18)15-16-4-6-17(21)7-5-16;/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110054053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).