N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C24H35IN4O3 — CID 111641123

IUPACN-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCCC(C)c2ccc(OC)cc2)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-5-26-23(29)17-31-22-8-6-7-19(15-22)16-28-24(25-3)27-14-13-18(2)20-9-11-21(30-4)12-10-20;/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,26,29)(H2,25,27,28);1H
InChIKeyKQNFVBRRYXJJOV-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.69
Rot. Bonds11

About N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111641123) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111641123
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC NameN-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCCC(C)c2ccc(OC)cc2)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-5-26-23(29)17-31-22-8-6-7-19(15-22)16-28-24(25-3)27-14-13-18(2)20-9-11-21(30-4)12-10-20;/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,26,29)(H2,25,27,28);1H
InChIKeyKQNFVBRRYXJJOV-UHFFFAOYSA-N
XLogP3.69
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.69
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

1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641513
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641514
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111641750
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111641123) is N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/C)NCCC(C)c2ccc(OC)cc2)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is KQNFVBRRYXJJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-5-26-23(29)17-31-22-8-6-7-19(15-22)16-28-24(25-3)27-14-13-18(2)20-9-11-21(30-4)12-10-20;/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111641123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).