N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide

C16H34IN5O2 — CID 111370482

IUPACN-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(=O)NCCOC.I
InChIInChI=1S/C16H33N5O2.HI/c1-14-7-4-5-10-21(14)11-6-8-19-16(17-2)20-13-15(22)18-9-12-23-3;/h14H,4-13H2,1-3H3,(H,18,22)(H2,17,19,20);1H
InChIKeyPETHXMXCBRBCHG-UHFFFAOYSA-N
MW455.39 g/mol
LogP0.80
Rot. Bonds9

About N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111370482) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111370482
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(=O)NCCOC.I
InChIInChI=1S/C16H33N5O2.HI/c1-14-7-4-5-10-21(14)11-6-8-19-16(17-2)20-13-15(22)18-9-12-23-3;/h14H,4-13H2,1-3H3,(H,18,22)(H2,17,19,20);1H
InChIKeyPETHXMXCBRBCHG-UHFFFAOYSA-N
XLogP0.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371247
1-(5-methoxypentyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370196
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111370983
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111415663
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001
1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370234
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111370482) is N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCCN1CCCCC1C)NCC(=O)NCCOC.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is PETHXMXCBRBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-14-7-4-5-10-21(14)11-6-8-19-16(17-2)20-13-15(22)18-9-12-23-3;/h14H,4-13H2,1-3H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111370482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).