3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H27IN4O3 — CID 111005192

IUPAC3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCCOc1ccccc1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(24-13-14-27-17-8-4-3-5-9-17)23-12-11-22-19(25)16-7-6-10-18(15-16)26-2;/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyCRJIOJGYZIIVGM-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.29
Rot. Bonds9

About 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111005192) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111005192
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCCOc1ccccc1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(24-13-14-27-17-8-4-3-5-9-17)23-12-11-22-19(25)16-7-6-10-18(15-16)26-2;/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyCRJIOJGYZIIVGM-UHFFFAOYSA-N
XLogP2.29
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306
3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342317
3-methoxy-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108539227
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
3-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761263
3-methoxy-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111193916
tert-butyl N-[3-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885774
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937
3-methoxy-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 40718395
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111005192) is 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1cccc(OC)c1)NCCOc1ccccc1.I.
What is the InChIKey of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is CRJIOJGYZIIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-21-20(24-13-14-27-17-8-4-3-5-9-17)23-12-11-22-19(25)16-7-6-10-18(15-16)26-2;/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111005192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).