3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

C18H22BrIN4O — CID 111076856

IUPAC3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)NCCc1ccccc1
InChIInChI=1S/C18H21BrN4O.HI/c19-15-6-8-16(9-7-15)23-17(24)11-13-22-18(20)21-12-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H,23,24)(H3,20,21,22);1H
InChIKeyLSAKYTZDQLIWJU-UHFFFAOYSA-N
MW517.21 g/mol
LogP3.54
Rot. Bonds7

About 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide

3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (PubChem CID 111076856) has the molecular formula C18H22BrIN4O and a molecular weight of 517.21 g/mol. Its IUPAC name is 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
PubChem CID111076856
Molecular FormulaC18H22BrIN4O
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC Name3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)NCCc1ccccc1
InChIInChI=1S/C18H21BrN4O.HI/c19-15-6-8-16(9-7-15)23-17(24)11-13-22-18(20)21-12-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H,23,24)(H3,20,21,22);1H
InChIKeyLSAKYTZDQLIWJU-UHFFFAOYSA-N
XLogP3.54
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[amino-(2-phenylethylamino)methylidene]amino]-N-phenylacetamide
CID 111073617
1,2-bis(2-phenylethyl)guanidine
CID 111022877
N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
CID 111076869
3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076842
2-[[amino-(4-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090956
2-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-(2-phenylethyl)guanidine
CID 111031798
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
1-(4-bromophenyl)-3-(3-phenylpropanoylamino)urea
CID 24818621
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
3-[[amino-(4-ethylanilino)methylidene]amino]-N-benzylpropanamide;hydroiodide
CID 111092279
3-[(4-bromophenyl)sulfonylamino]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 17192480
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076898

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (CID 111076856) is 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is I.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)NCCc1ccccc1.
What is the InChIKey of 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The InChIKey is LSAKYTZDQLIWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O.HI/c19-15-6-8-16(9-7-15)23-17(24)11-13-22-18(20)21-12-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H,23,24)(H3,20,21,22);1H.
What are the key properties of 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide has a molecular weight of 517.21 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).