N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C22H30N4O3 — CID 111879713

IUPACN-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H30N4O3/c1-5-23-22(25-15-18-8-11-20(28-3)14-21(18)29-4)24-13-12-17-6-9-19(10-7-17)26-16(2)27/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyVEDABVZIWIQCAY-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.96
Rot. Bonds9

About N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111879713) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111879713
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H30N4O3/c1-5-23-22(25-15-18-8-11-20(28-3)14-21(18)29-4)24-13-12-17-6-9-19(10-7-17)26-16(2)27/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyVEDABVZIWIQCAY-UHFFFAOYSA-N
XLogP2.96
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.96
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'}

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethylguanidine
CID 111879945
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
N-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556391
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
N-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111682992

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111879713) is N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is VEDABVZIWIQCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-23-22(25-15-18-8-11-20(28-3)14-21(18)29-4)24-13-12-17-6-9-19(10-7-17)26-16(2)27/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111879713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).