2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C18H31IN4O2 — CID 111986176

IUPAC2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-14(2)7-4-5-10-21-18(20-3)22-12-15-8-6-9-16(11-15)24-13-17(19)23;/h6,8-9,11,14H,4-5,7,10,12-13H2,1-3H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyZCFXNIODWDUTKP-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.66
Rot. Bonds10

About 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111986176) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111986176
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-14(2)7-4-5-10-21-18(20-3)22-12-15-8-6-9-16(11-15)24-13-17(19)23;/h6,8-9,11,14H,4-5,7,10,12-13H2,1-3H3,(H2,19,23)(H2,20,21,22);1H
InChIKeyZCFXNIODWDUTKP-UHFFFAOYSA-N
XLogP2.66
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.66
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'}

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Related Compounds

2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761716
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111986176) is 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCCCCC(C)C)NCc1cccc(OCC(N)=O)c1.I.
What is the InChIKey of 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is ZCFXNIODWDUTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-14(2)7-4-5-10-21-18(20-3)22-12-15-8-6-9-16(11-15)24-13-17(19)23;/h6,8-9,11,14H,4-5,7,10,12-13H2,1-3H3,(H2,19,23)(H2,20,21,22);1H.
What are the key properties of 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111986176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).