1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

C22H29F2IN4O — CID 111548902

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H28F2N4O.HI/c1-25-22(26-11-14-29-19-7-8-20(23)21(24)15-19)27-18-9-12-28(13-10-18)16-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H2,25,26,27);1H
InChIKeyOFBHRSHMKCQVCG-UHFFFAOYSA-N
MW530.40 g/mol
LogP3.79
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111548902) has the molecular formula C22H29F2IN4O and a molecular weight of 530.40 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111548902
Molecular FormulaC22H29F2IN4O
Molecular Weight530.40 g/mol
Exact Mass530.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H28F2N4O.HI/c1-25-22(26-11-14-29-19-7-8-20(23)21(24)15-19)27-18-9-12-28(13-10-18)16-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H2,25,26,27);1H
InChIKeyOFBHRSHMKCQVCG-UHFFFAOYSA-N
XLogP3.79
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110985725
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834918
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110985329
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111548902) is 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(F)c(F)c1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OFBHRSHMKCQVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O.HI/c1-25-22(26-11-14-29-19-7-8-20(23)21(24)15-19)27-18-9-12-28(13-10-18)16-17-5-3-2-4-6-17;/h2-8,15,18H,9-14,16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111548902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).