N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C24H34IN5O — CID 110985917

IUPACN-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O.HI/c1-19(30)27-22-10-8-20(9-11-22)12-15-26-24(25-2)28-23-13-16-29(17-14-23)18-21-6-4-3-5-7-21;/h3-11,23H,12-18H2,1-2H3,(H,27,30)(H2,25,26,28);1H
InChIKeyXFFJJVMAJWKLFR-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.64
Rot. Bonds7

About N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 110985917) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID110985917
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC NameN-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O.HI/c1-19(30)27-22-10-8-20(9-11-22)12-15-26-24(25-2)28-23-13-16-29(17-14-23)18-21-6-4-3-5-7-21;/h3-11,23H,12-18H2,1-2H3,(H,27,30)(H2,25,26,28);1H
InChIKeyXFFJJVMAJWKLFR-UHFFFAOYSA-N
XLogP3.64
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111316338
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110959732
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110986629
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110987447
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 110985917) is N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is XFFJJVMAJWKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-19(30)27-22-10-8-20(9-11-22)12-15-26-24(25-2)28-23-13-16-29(17-14-23)18-21-6-4-3-5-7-21;/h3-11,23H,12-18H2,1-2H3,(H,27,30)(H2,25,26,28);1H.
What are the key properties of N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110985917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).