2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

C25H35N5O2 — CID 110985322

IUPAC2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O2/c1-26-25(27-17-21-10-7-11-23(16-21)32-19-24(31)29(2)3)28-22-12-14-30(15-13-22)18-20-8-5-4-6-9-20/h4-11,16,22H,12-15,17-19H2,1-3H3,(H2,26,27,28)
InChIKeyVGSHFNLFFCDTLF-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.48
Rot. Bonds8

About 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 110985322) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID110985322
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O2/c1-26-25(27-17-21-10-7-11-23(16-21)32-19-24(31)29(2)3)28-22-12-14-30(15-13-22)18-20-8-5-4-6-9-20/h4-11,16,22H,12-15,17-19H2,1-3H3,(H2,26,27,28)
InChIKeyVGSHFNLFFCDTLF-UHFFFAOYSA-N
XLogP2.48
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110985329
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111019855
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 110985322) is 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is C/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is VGSHFNLFFCDTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-26-25(27-17-21-10-7-11-23(16-21)32-19-24(31)29(2)3)28-22-12-14-30(15-13-22)18-20-8-5-4-6-9-20/h4-11,16,22H,12-15,17-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 437.59 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 110985322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).