2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C20H27IN4O3 — CID 111984124

IUPAC2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-22-20(24(2)13-16-8-4-5-10-18(16)26-3)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H
InChIKeyMSZQABUZUPADJX-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.38
Rot. Bonds8

About 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984124) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984124
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-22-20(24(2)13-16-8-4-5-10-18(16)26-3)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H
InChIKeyMSZQABUZUPADJX-UHFFFAOYSA-N
XLogP2.38
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984166
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
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-ethyl-2-[3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111307153
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984124) is 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is MSZQABUZUPADJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-22-20(24(2)13-16-8-4-5-10-18(16)26-3)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,12-14H2,1-3H3,(H2,21,25)(H,22,23);1H.
What are the key properties of 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).