2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H26F3N5O2 — CID 111009891

IUPAC2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H26F3N5O2/c1-5-22-18(25(4)11-15(28)26(6-2)7-3)23-10-14(27)24-13-9-8-12(19)16(20)17(13)21/h8-9H,5-7,10-11H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyVZQLFEHWQOFCER-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.81
Rot. Bonds8

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

2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111009891) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111009891
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H26F3N5O2/c1-5-22-18(25(4)11-15(28)26(6-2)7-3)23-10-14(27)24-13-9-8-12(19)16(20)17(13)21/h8-9H,5-7,10-11H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyVZQLFEHWQOFCER-UHFFFAOYSA-N
XLogP1.81
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111285553
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111281709
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111010318
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
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
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164086

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111009891) is 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is VZQLFEHWQOFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-5-22-18(25(4)11-15(28)26(6-2)7-3)23-10-14(27)24-13-9-8-12(19)16(20)17(13)21/h8-9H,5-7,10-11H2,1-4H3,(H,22,23)(H,24,27).
What are the key properties of 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 401.43 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).