2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

C16H23FN4O2 — CID 111138849

IUPAC2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C16H23FN4O2/c1-2-18-16(19-10-14-4-3-9-23-14)20-11-15(22)21-13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyXLSJFCNUKQKVMR-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.50
Rot. Bonds6

About 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111138849) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111138849
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C16H23FN4O2/c1-2-18-16(19-10-14-4-3-9-23-14)20-11-15(22)21-13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyXLSJFCNUKQKVMR-UHFFFAOYSA-N
XLogP1.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111497295
1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111139155
2-(4-fluorophenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981193
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109449560
4-(butanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1292661
2-(N-ethyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 78826010
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111138849) is 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is XLSJFCNUKQKVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-2-18-16(19-10-14-4-3-9-23-14)20-11-15(22)21-13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 322.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111138849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).