2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline

C18H22FN3 — CID 89329463

IUPAC2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1F
InChIInChI=1S/C18H22FN3/c1-4-11-22(18-8-6-5-7-16(18)19)21-14(3)15-12-13(2)9-10-17(15)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+
InChIKeySUACSTMMCRAUPV-KGENOOAVSA-N
MW299.39 g/mol
LogP4.36
Rot. Bonds5

About 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline

2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline (PubChem CID 89329463) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
PubChem CID89329463
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1F
InChIInChI=1S/C18H22FN3/c1-4-11-22(18-8-6-5-7-16(18)19)21-14(3)15-12-13(2)9-10-17(15)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+
InChIKeySUACSTMMCRAUPV-KGENOOAVSA-N
XLogP4.36
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The IUPAC name of 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline (CID 89329463) is 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline.
What is the SMILES notation for 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The canonical SMILES for 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline is CCCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1F.
What is the InChIKey of 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The InChIKey is SUACSTMMCRAUPV-KGENOOAVSA-N. The full InChI is InChI=1S/C18H22FN3/c1-4-11-22(18-8-6-5-7-16(18)19)21-14(3)15-12-13(2)9-10-17(15)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+.
What are the key properties of 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline has a molecular weight of 299.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline is sourced from PubChem (CID 89329463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).