2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C20H27IN4O2 — CID 111984166

IUPAC2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-7-4-5-9-17(15)13-24(3)20(22-2)23-12-16-8-6-10-18(11-16)26-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H
InChIKeyPFUDXVGVZUYEKP-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.68
Rot. Bonds7

About 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984166) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984166
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-7-4-5-9-17(15)13-24(3)20(22-2)23-12-16-8-6-10-18(11-16)26-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H
InChIKeyPFUDXVGVZUYEKP-UHFFFAOYSA-N
XLogP2.68
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984124
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991136
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991137
N-ethyl-2-[3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111307153
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111286825

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984166) is 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is PFUDXVGVZUYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-15-7-4-5-9-17(15)13-24(3)20(22-2)23-12-16-8-6-10-18(11-16)26-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H.
What are the key properties of 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).