N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C21H29IN4O2 — CID 111899734

IUPACN-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(NC(C)=O)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-5-22-21(23-13-17-8-6-7-15(2)11-17)24-14-18-9-10-20(27-4)19(12-18)25-16(3)26;/h6-12H,5,13-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyHGPIBHWHUVQELE-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.84
Rot. Bonds7

About N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111899734) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111899734
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(NC(C)=O)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-5-22-21(23-13-17-8-6-7-15(2)11-17)24-14-18-9-10-20(27-4)19(12-18)25-16(3)26;/h6-12H,5,13-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyHGPIBHWHUVQELE-UHFFFAOYSA-N
XLogP3.84
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111876095
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900912
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111899734) is N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1ccc(OC)c(NC(C)=O)c1.I.
What is the InChIKey of N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is HGPIBHWHUVQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-5-22-21(23-13-17-8-6-7-15(2)11-17)24-14-18-9-10-20(27-4)19(12-18)25-16(3)26;/h6-12H,5,13-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111899734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).