N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

C23H38IN5O — CID 109457221

IUPACN-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-18-16-21(12-15-28(18)17-19-8-4-3-5-9-19)27-23(24-2)26-14-7-13-25-22(29)20-10-6-11-20;/h3-5,8-9,18,20-21H,6-7,10-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyXEVIEBKKHBXVOR-UHFFFAOYSA-N
MW527.50 g/mol
LogP3.13
Rot. Bonds8

About N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 109457221) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
PubChem CID109457221
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC NameN-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-18-16-21(12-15-28(18)17-19-8-4-3-5-9-19)27-23(24-2)26-14-7-13-25-22(29)20-10-6-11-20;/h3-5,8-9,18,20-21H,6-7,10-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyXEVIEBKKHBXVOR-UHFFFAOYSA-N
XLogP3.13
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide with MolForge

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109457274
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109458639
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (CID 109457221) is N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is C/N=C(\NCCCNC(=O)C1CCC1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is XEVIEBKKHBXVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-18-16-21(12-15-28(18)17-19-8-4-3-5-9-19)27-23(24-2)26-14-7-13-25-22(29)20-10-6-11-20;/h3-5,8-9,18,20-21H,6-7,10-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 109457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).