2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide

C16H27IN4O — CID 111149751

IUPAC2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCCCN/C(=N\C)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C16H26N4O.HI/c1-3-4-11-19-16(17-2)20-13-15(21)18-12-10-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyDAQPVOZEOKSBSD-UHFFFAOYSA-N
MW418.32 g/mol
LogP1.93
Rot. Bonds8

About 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111149751) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111149751
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCCCN/C(=N\C)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C16H26N4O.HI/c1-3-4-11-19-16(17-2)20-13-15(21)18-12-10-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyDAQPVOZEOKSBSD-UHFFFAOYSA-N
XLogP1.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111691470
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397

Frequently Asked Questions

What is the IUPAC name of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111149751) is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCCCN/C(=N\C)NCC(=O)NCCc1ccccc1.I.
What is the InChIKey of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is DAQPVOZEOKSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-3-4-11-19-16(17-2)20-13-15(21)18-12-10-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111149751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).