4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline

C21H26ClN3 — CID 58987663

IUPAC4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
SMILESCC(C)=CCN(C)c1ccc(Cl)cc1/C(C)=N/N(C)c1ccccc1
InChIInChI=1S/C21H26ClN3/c1-16(2)13-14-24(4)21-12-11-18(22)15-20(21)17(3)23-25(5)19-9-7-6-8-10-19/h6-13,15H,14H2,1-5H3/b23-17+
InChIKeyLSMONVFUPZMMJZ-HAVVHWLPSA-N
MW355.91 g/mol
LogP5.60
Rot. Bonds6

About 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline

4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline (PubChem CID 58987663) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
PubChem CID58987663
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
SMILESCC(C)=CCN(C)c1ccc(Cl)cc1/C(C)=N/N(C)c1ccccc1
InChIInChI=1S/C21H26ClN3/c1-16(2)13-14-24(4)21-12-11-18(22)15-20(21)17(3)23-25(5)19-9-7-6-8-10-19/h6-13,15H,14H2,1-5H3/b23-17+
InChIKeyLSMONVFUPZMMJZ-HAVVHWLPSA-N
XLogP5.60
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline?
The IUPAC name of 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline (CID 58987663) is 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline.
What is the SMILES notation for 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline?
The canonical SMILES for 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline is CC(C)=CCN(C)c1ccc(Cl)cc1/C(C)=N/N(C)c1ccccc1.
What is the InChIKey of 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline?
The InChIKey is LSMONVFUPZMMJZ-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H26ClN3/c1-16(2)13-14-24(4)21-12-11-18(22)15-20(21)17(3)23-25(5)19-9-7-6-8-10-19/h6-13,15H,14H2,1-5H3/b23-17+.
What are the key properties of 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline?
4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline has a molecular weight of 355.91 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(3-methylbut-2-enyl)-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline is sourced from PubChem (CID 58987663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).