2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

C17H28BrIN4O — CID 111292940

IUPAC2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H27BrN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H
InChIKeyIYLOMDZXISHYLA-UHFFFAOYSA-N
MW511.25 g/mol
LogP3.38
Rot. Bonds5

About 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111292940) has the molecular formula C17H28BrIN4O and a molecular weight of 511.25 g/mol. Its IUPAC name is 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111292940
Molecular FormulaC17H28BrIN4O
Molecular Weight511.25 g/mol
Exact Mass510.05
IUPAC Name2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H27BrN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H
InChIKeyIYLOMDZXISHYLA-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.25
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111306891
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
N-cyclopropyl-2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111283361
2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111289754
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111293928

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (CID 111292940) is 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is IYLOMDZXISHYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O.HI/c1-6-19-16(20-11-15(23)21-17(2,3)4)22(5)12-13-7-9-14(18)10-8-13;/h7-10H,6,11-12H2,1-5H3,(H,19,20)(H,21,23);1H.
What are the key properties of 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 511.25 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111292940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).