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

C17H20ClN3 — CID 58987753

IUPAC4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(C)=N/N(C)c1ccc(C)cc1
InChIInChI=1S/C17H20ClN3/c1-12-5-8-15(9-6-12)21(4)20-13(2)16-11-14(18)7-10-17(16)19-3/h5-11,19H,1-4H3/b20-13+
InChIKeyYGDVDWPKIUVBKD-DEDYPNTBSA-N
MW301.82 g/mol
LogP4.55
Rot. Bonds4

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

4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline (PubChem CID 58987753) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
PubChem CID58987753
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(C)=N/N(C)c1ccc(C)cc1
InChIInChI=1S/C17H20ClN3/c1-12-5-8-15(9-6-12)21(4)20-13(2)16-11-14(18)7-10-17(16)19-3/h5-11,19H,1-4H3/b20-13+
InChIKeyYGDVDWPKIUVBKD-DEDYPNTBSA-N
XLogP4.55
TPSA27.63 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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The IUPAC name of 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline (CID 58987753) is 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The canonical SMILES for 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline is CNc1ccc(Cl)cc1/C(C)=N/N(C)c1ccc(C)cc1.
What is the InChIKey of 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The InChIKey is YGDVDWPKIUVBKD-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-12-5-8-15(9-6-12)21(4)20-13(2)16-11-14(18)7-10-17(16)19-3/h5-11,19H,1-4H3/b20-13+.
What are the key properties of 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline is sourced from PubChem (CID 58987753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).