2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

C17H23FN6O — CID 111904435

IUPAC2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCCn1cccn1
InChIInChI=1S/C17H23FN6O/c1-2-19-17(20-9-3-11-24-12-4-10-22-24)21-13-16(25)23-15-7-5-14(18)6-8-15/h4-8,10,12H,2-3,9,11,13H2,1H3,(H,23,25)(H2,19,20,21)
InChIKeyPJFJRPAXIVSDQZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.61
Rot. Bonds8

About 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111904435) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111904435
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCCn1cccn1
InChIInChI=1S/C17H23FN6O/c1-2-19-17(20-9-3-11-24-12-4-10-22-24)21-13-16(25)23-15-7-5-14(18)6-8-15/h4-8,10,12H,2-3,9,11,13H2,1H3,(H,23,25)(H2,19,20,21)
InChIKeyPJFJRPAXIVSDQZ-UHFFFAOYSA-N
XLogP1.61
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111905250
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111361623
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111339269
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111904435) is 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCCCn1cccn1.
What is the InChIKey of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is PJFJRPAXIVSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-2-19-17(20-9-3-11-24-12-4-10-22-24)21-13-16(25)23-15-7-5-14(18)6-8-15/h4-8,10,12H,2-3,9,11,13H2,1H3,(H,23,25)(H2,19,20,21).
What are the key properties of 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111904435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).