1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine

C22H26F2N4 — CID 120671276

IUPAC1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine
SMILESN/C(=N\[C@@H]1C[C@H]1c1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26F2N4/c23-18-7-4-8-19(24)21(18)17-13-20(17)27-22(25)26-16-9-11-28(12-10-16)14-15-5-2-1-3-6-15/h1-8,16-17,20H,9-14H2,(H3,25,26,27)/t17-,20-/m1/s1
InChIKeyFDUMYVDOWMAPJN-YLJYHZDGSA-N
MW384.47 g/mol
LogP3.39
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine

1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine (PubChem CID 120671276) has the molecular formula C22H26F2N4 and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine
PubChem CID120671276
Molecular FormulaC22H26F2N4
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine
SMILESN/C(=N\[C@@H]1C[C@H]1c1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26F2N4/c23-18-7-4-8-19(24)21(18)17-13-20(17)27-22(25)26-16-9-11-28(12-10-16)14-15-5-2-1-3-6-15/h1-8,16-17,20H,9-14H2,(H3,25,26,27)/t17-,20-/m1/s1
InChIKeyFDUMYVDOWMAPJN-YLJYHZDGSA-N
XLogP3.39
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.39
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 119118310
ethyl 4-[[N'-[2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111818751
1-(1-benzylpiperidin-4-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
CID 119152194
1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 110987187
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-(1-benzylpiperidin-4-yl)-2-(pyridin-2-ylmethyl)guanidine
CID 119117109
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(1-benzylpiperidin-4-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 24654457
2-[(1-benzylpiperidin-4-yl)amino]-1-(2,6-difluorophenyl)ethanol
CID 110896900

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine (CID 120671276) is 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine is N/C(=N\[C@@H]1C[C@H]1c1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine?
The InChIKey is FDUMYVDOWMAPJN-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H26F2N4/c23-18-7-4-8-19(24)21(18)17-13-20(17)27-22(25)26-16-9-11-28(12-10-16)14-15-5-2-1-3-6-15/h1-8,16-17,20H,9-14H2,(H3,25,26,27)/t17-,20-/m1/s1.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine?
1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine has a molecular weight of 384.47 g/mol, XLogP of 3.39, 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)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine is sourced from PubChem (CID 120671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).