2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C22H29IN4O3 — CID 109480134

IUPAC2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H28N4O3.HI/c1-16-6-3-4-9-19(16)20-14-26(10-11-28-20)22(24-2)25-13-17-7-5-8-18(12-17)29-15-21(23)27;/h3-9,12,20H,10-11,13-15H2,1-2H3,(H2,23,27)(H,24,25);1H
InChIKeyJYLKSZXZIGXDJQ-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109480134) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID109480134
Molecular FormulaC22H29IN4O3
Molecular Weight524.40 g/mol
Exact Mass524.13
IUPAC Name2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H28N4O3.HI/c1-16-6-3-4-9-19(16)20-14-26(10-11-28-20)22(24-2)25-13-17-7-5-8-18(12-17)29-15-21(23)27;/h3-9,12,20H,10-11,13-15H2,1-2H3,(H2,23,27)(H,24,25);1H
InChIKeyJYLKSZXZIGXDJQ-UHFFFAOYSA-N
XLogP2.63
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.63
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

N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480848
N-ethyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide
CID 109479489
2-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992470
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109481562
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480916
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481843
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109480994
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480032
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109480134) is 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is JYLKSZXZIGXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-16-6-3-4-9-19(16)20-14-26(10-11-28-20)22(24-2)25-13-17-7-5-8-18(12-17)29-15-21(23)27;/h3-9,12,20H,10-11,13-15H2,1-2H3,(H2,23,27)(H,24,25);1H.
What are the key properties of 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109480134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).