2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide

C16H27IN4O — CID 111001350

IUPAC2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-16(19-13(4)12(2)3)18-11-15(21)20-14-9-7-6-8-10-14;/h6-10,12-13H,5,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeySJYYYLDEFOSDII-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.84
Rot. Bonds6

About 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide

2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111001350) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
PubChem CID111001350
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-16(19-13(4)12(2)3)18-11-15(21)20-14-9-7-6-8-10-14;/h6-10,12-13H,5,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeySJYYYLDEFOSDII-UHFFFAOYSA-N
XLogP2.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.84
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-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111001371
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111178675
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110977936
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111001469
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111127008
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 109473614
2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111001348
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111678331
2-[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110937849
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111905250
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111362406

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide (CID 111001350) is 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)NC(C)C(C)C.I.
What is the InChIKey of 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is SJYYYLDEFOSDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-5-17-16(19-13(4)12(2)3)18-11-15(21)20-14-9-7-6-8-10-14;/h6-10,12-13H,5,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide?
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111001350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).