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

C22H31IN4O3 — CID 111687081

IUPAC2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H30N4O3.HI/c1-16-6-4-5-7-20(16)29-17(2)14-26-22(24-3)25-13-12-18-8-10-19(11-9-18)28-15-21(23)27;/h4-11,17H,12-15H2,1-3H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyPOVKNJBHASAVTP-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.65
Rot. Bonds10

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

2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111687081) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111687081
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H30N4O3.HI/c1-16-6-4-5-7-20(16)29-17(2)14-26-22(24-3)25-13-12-18-8-10-19(11-9-18)28-15-21(23)27;/h4-11,17H,12-15H2,1-3H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyPOVKNJBHASAVTP-UHFFFAOYSA-N
XLogP2.65
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.65
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'}

Analyze 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687023
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111680783
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111687081) is 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is POVKNJBHASAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-16-6-4-5-7-20(16)29-17(2)14-26-22(24-3)25-13-12-18-8-10-19(11-9-18)28-15-21(23)27;/h4-11,17H,12-15H2,1-3H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111687081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).