1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide

C23H30FIN4 — CID 110987187

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C23H29FN4.HI/c1-25-23(27-22-15-20(22)19-9-5-6-10-21(19)24)26-18-11-13-28(14-12-18)16-17-7-3-2-4-8-17;/h2-10,18,20,22H,11-16H2,1H3,(H2,25,26,27);1H
InChIKeyQBBMKDYHIAYBBW-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.13
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide (PubChem CID 110987187) has the molecular formula C23H30FIN4 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
PubChem CID110987187
Molecular FormulaC23H30FIN4
Molecular Weight508.42 g/mol
Exact Mass508.15
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C23H29FN4.HI/c1-25-23(27-22-15-20(22)19-9-5-6-10-21(19)24)26-18-11-13-28(14-12-18)16-17-7-3-2-4-8-17;/h2-10,18,20,22H,11-16H2,1H3,(H2,25,26,27);1H
InChIKeyQBBMKDYHIAYBBW-UHFFFAOYSA-N
XLogP4.13
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916040
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916041
2-ethyl-1-[2-(2-fluorophenyl)cyclopropyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019486
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198612
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
1-(1-benzylpyrrolidin-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119146341
1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
CID 110987395
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide (CID 110987187) is 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide is C/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide?
The InChIKey is QBBMKDYHIAYBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4.HI/c1-25-23(27-22-15-20(22)19-9-5-6-10-21(19)24)26-18-11-13-28(14-12-18)16-17-7-3-2-4-8-17;/h2-10,18,20,22H,11-16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110987187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).