tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide

C15H23ClIN3O3 — CID 111804941

IUPACtert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(=O)OC(C)(C)C)cc1Cl.I
InChIInChI=1S/C15H22ClN3O3.HI/c1-15(2,3)22-13(20)7-8-18-14(17)19-10-5-6-12(21-4)11(16)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,17,18,19);1H
InChIKeyJUASBSJLZWHSOY-UHFFFAOYSA-N
MW455.72 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide

tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111804941) has the molecular formula C15H23ClIN3O3 and a molecular weight of 455.72 g/mol. Its IUPAC name is tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
PubChem CID111804941
Molecular FormulaC15H23ClIN3O3
Molecular Weight455.72 g/mol
Exact Mass455.05
IUPAC Nametert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(=O)OC(C)(C)C)cc1Cl.I
InChIInChI=1S/C15H22ClN3O3.HI/c1-15(2,3)22-13(20)7-8-18-14(17)19-10-5-6-12(21-4)11(16)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,17,18,19);1H
InChIKeyJUASBSJLZWHSOY-UHFFFAOYSA-N
XLogP3.42
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.72
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
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CID 111812177
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111074256
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111806611
tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide (CID 111804941) is tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide is COc1ccc(N/C(N)=N/CCC(=O)OC(C)(C)C)cc1Cl.I.
What is the InChIKey of tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is JUASBSJLZWHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3.HI/c1-15(2,3)22-13(20)7-8-18-14(17)19-10-5-6-12(21-4)11(16)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide?
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 455.72 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111804941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).