N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide

C20H27IN4O3 — CID 111182793

IUPACN-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccccc1O.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-21-20(24-14-15-8-10-16(27-2)11-9-15)23-13-12-22-19(26)17-6-4-5-7-18(17)25;/h4-11,25H,3,12-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyGNKTZFULQOFQTK-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.50
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111182793) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
PubChem CID111182793
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC NameN-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccccc1O.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-21-20(24-14-15-8-10-16(27-2)11-9-15)23-13-12-22-19(26)17-6-4-5-7-18(17)25;/h4-11,25H,3,12-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyGNKTZFULQOFQTK-UHFFFAOYSA-N
XLogP2.50
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.50
H-Bond Donors ≤ 54
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

N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111179698
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866
2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111201700
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111150952
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111182793) is N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccccc1O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The InChIKey is GNKTZFULQOFQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-3-21-20(24-14-15-8-10-16(27-2)11-9-15)23-13-12-22-19(26)17-6-4-5-7-18(17)25;/h4-11,25H,3,12-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).