2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline

C17H20ClN3 — CID 89329206

IUPAC2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3/c1-4-21(17-8-6-5-7-15(17)18)20-13(3)14-11-12(2)9-10-16(14)19/h5-11H,4,19H2,1-3H3/b20-13+
InChIKeyIFUWHLCRMGIDIA-DEDYPNTBSA-N
MW301.82 g/mol
LogP4.48
Rot. Bonds4

About 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline

2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline (PubChem CID 89329206) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline
PubChem CID89329206
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3/c1-4-21(17-8-6-5-7-15(17)18)20-13(3)14-11-12(2)9-10-16(14)19/h5-11H,4,19H2,1-3H3/b20-13+
InChIKeyIFUWHLCRMGIDIA-DEDYPNTBSA-N
XLogP4.48
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.48
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-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The IUPAC name of 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline (CID 89329206) is 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline.
What is the SMILES notation for 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The canonical SMILES for 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline is CCN(/N=C(\C)c1cc(C)ccc1N)c1ccccc1Cl.
What is the InChIKey of 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The InChIKey is IFUWHLCRMGIDIA-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-4-21(17-8-6-5-7-15(17)18)20-13(3)14-11-12(2)9-10-16(14)19/h5-11H,4,19H2,1-3H3/b20-13+.
What are the key properties of 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline is sourced from PubChem (CID 89329206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).