4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H30IN5O — CID 110986487

IUPAC4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H29N5O.HI/c1-24-22(25-15-17-7-9-19(10-8-17)21(23)28)26-20-11-13-27(14-12-20)16-18-5-3-2-4-6-18;/h2-10,20H,11-16H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyVHAQYCZIPYPBDF-UHFFFAOYSA-N
MW507.42 g/mol
LogP2.73
Rot. Bonds6

About 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 110986487) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID110986487
Molecular FormulaC22H30IN5O
Molecular Weight507.42 g/mol
Exact Mass507.15
IUPAC Name4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H29N5O.HI/c1-24-22(25-15-17-7-9-19(10-8-17)21(23)28)26-20-11-13-27(14-12-20)16-18-5-3-2-4-6-18;/h2-10,20H,11-16H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyVHAQYCZIPYPBDF-UHFFFAOYSA-N
XLogP2.73
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.73
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-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110987155
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110985622
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110985501
N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110987621
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 110986487) is 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is VHAQYCZIPYPBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-24-22(25-15-17-7-9-19(10-8-17)21(23)28)26-20-11-13-27(14-12-20)16-18-5-3-2-4-6-18;/h2-10,20H,11-16H2,1H3,(H2,23,28)(H2,24,25,26);1H.
What are the key properties of 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110986487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).