2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

C20H29F3N4O2 — CID 111575829

IUPAC2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCOC1CCCCCC1
InChIInChI=1S/C20H29F3N4O2/c1-2-24-20(25-11-12-29-14-7-5-3-4-6-8-14)26-13-17(28)27-16-10-9-15(21)18(22)19(16)23/h9-10,14H,2-8,11-13H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFQRQGMDXLRHFIP-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.34
Rot. Bonds8

About 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111575829) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111575829
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCOC1CCCCCC1
InChIInChI=1S/C20H29F3N4O2/c1-2-24-20(25-11-12-29-14-7-5-3-4-6-8-14)26-13-17(28)27-16-10-9-15(21)18(22)19(16)23/h9-10,14H,2-8,11-13H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFQRQGMDXLRHFIP-UHFFFAOYSA-N
XLogP3.34
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111693373
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111576020
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111276942
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111943024
N-benzyl-2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111575519
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111575829) is 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCOC1CCCCCC1.
What is the InChIKey of 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is FQRQGMDXLRHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-2-24-20(25-11-12-29-14-7-5-3-4-6-8-14)26-13-17(28)27-16-10-9-15(21)18(22)19(16)23/h9-10,14H,2-8,11-13H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 414.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111575829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).