4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C26H31IN4O2 — CID 111874772

IUPAC4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H30N4O2.HI/c1-4-27-26(28-18-20-13-15-22(16-14-20)25(31)30(2)3)29-19-21-9-8-12-24(17-21)32-23-10-6-5-7-11-23;/h5-17H,4,18-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAAUBUKGWBAOINU-UHFFFAOYSA-N
MW558.46 g/mol
LogP5.05
Rot. Bonds8

About 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874772) has the molecular formula C26H31IN4O2 and a molecular weight of 558.46 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874772
Molecular FormulaC26H31IN4O2
Molecular Weight558.46 g/mol
Exact Mass558.15
IUPAC Name4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H30N4O2.HI/c1-4-27-26(28-18-20-13-15-22(16-14-20)25(31)30(2)3)29-19-21-9-8-12-24(17-21)32-23-10-6-5-7-11-23;/h5-17H,4,18-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAAUBUKGWBAOINU-UHFFFAOYSA-N
XLogP5.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

4-[[[N'-[(3-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873861
4-[[[N-ethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875462
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873008
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[N-ethyl-N'-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873434
4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874520
4-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875099
4-[[[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874194
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874772) is 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AAUBUKGWBAOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2.HI/c1-4-27-26(28-18-20-13-15-22(16-14-20)25(31)30(2)3)29-19-21-9-8-12-24(17-21)32-23-10-6-5-7-11-23;/h5-17H,4,18-19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 558.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).