N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C22H31IN4O3 — CID 111359309

IUPACN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCc2ccccc2C)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-5-24-21(27)15-29-19-11-10-17(12-20(19)28-4)13-25-22(23-3)26-14-18-9-7-6-8-16(18)2;/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H2,23,25,26);1H
InChIKeyGIYQZMYQMQURFA-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.00
Rot. Bonds9

About N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111359309) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111359309
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCc2ccccc2C)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-5-24-21(27)15-29-19-11-10-17(12-20(19)28-4)13-25-22(23-3)26-14-18-9-7-6-8-16(18)2;/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H2,23,25,26);1H
InChIKeyGIYQZMYQMQURFA-UHFFFAOYSA-N
XLogP3.00
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111883005
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111893626
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 110964136
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111833510
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111359309) is N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1ccc(CN/C(=N/C)NCc2ccccc2C)cc1OC.I.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GIYQZMYQMQURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-5-24-21(27)15-29-19-11-10-17(12-20(19)28-4)13-25-22(23-3)26-14-18-9-7-6-8-16(18)2;/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111359309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).