2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C24H32FN5O — CID 111265455

IUPAC2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32FN5O/c1-29(2)23(31)17-27-24(26-16-20-10-6-7-11-22(20)25)28-21-12-14-30(15-13-21)18-19-8-4-3-5-9-19/h3-11,21H,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyZMVYSJLUGMOFEM-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.61
Rot. Bonds7

About 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111265455) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111265455
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32FN5O/c1-29(2)23(31)17-27-24(26-16-20-10-6-7-11-22(20)25)28-21-12-14-30(15-13-21)18-19-8-4-3-5-9-19/h3-11,21H,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyZMVYSJLUGMOFEM-UHFFFAOYSA-N
XLogP2.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.61
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'}

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Related Compounds

2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111359302
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
2-[[N-cyclopentyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842711
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039692
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111265455) is 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is ZMVYSJLUGMOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-29(2)23(31)17-27-24(26-16-20-10-6-7-11-22(20)25)28-21-12-14-30(15-13-21)18-19-8-4-3-5-9-19/h3-11,21H,12-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 425.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111265455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).