N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C20H27IN4O2 — CID 111277662

IUPACN-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-7-9-19(10-8-15)26-12-11-22-20(21-3)23-14-17-5-4-6-18(13-17)24-16(2)25;/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyURMDHJYQDGVWFT-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.32
Rot. Bonds7

About N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111277662) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111277662
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC NameN-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-7-9-19(10-8-15)26-12-11-22-20(21-3)23-14-17-5-4-6-18(13-17)24-16(2)25;/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyURMDHJYQDGVWFT-UHFFFAOYSA-N
XLogP3.32
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 110941954
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617
N-[3-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111267470
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
N-butan-2-yl-3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276670
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111277662) is N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is URMDHJYQDGVWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-15-7-9-19(10-8-15)26-12-11-22-20(21-3)23-14-17-5-4-6-18(13-17)24-16(2)25;/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111277662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).