N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C17H27F2IN4O — CID 111566646

IUPACN-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(F)c1F.I
InChIInChI=1S/C17H26F2N4O.HI/c1-5-20-16(22-11-14(24)23-17(2,3)4)21-10-9-12-7-6-8-13(18)15(12)19;/h6-8H,5,9-11H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyODLCPJQNIJXMAP-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.60
Rot. Bonds6

About N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111566646) has the molecular formula C17H27F2IN4O and a molecular weight of 468.33 g/mol. Its IUPAC name is N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111566646
Molecular FormulaC17H27F2IN4O
Molecular Weight468.33 g/mol
Exact Mass468.12
IUPAC NameN-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(F)c1F.I
InChIInChI=1S/C17H26F2N4O.HI/c1-5-20-16(22-11-14(24)23-17(2,3)4)21-10-9-12-7-6-8-13(18)15(12)19;/h6-8H,5,9-11H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyODLCPJQNIJXMAP-UHFFFAOYSA-N
XLogP2.60
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.60
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-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111566788
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111362406
N-tert-butyl-2-[[[[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111797329
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111361623
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384299
1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111566733

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111566646) is N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(F)c1F.I.
What is the InChIKey of N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is ODLCPJQNIJXMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O.HI/c1-5-20-16(22-11-14(24)23-17(2,3)4)21-10-9-12-7-6-8-13(18)15(12)19;/h6-8H,5,9-11H2,1-4H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 468.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111566646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).