3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline

C20H24Cl2N2O4 — CID 155813959

IUPAC3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline
SMILESClc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCC2)c1
InChIInChI=1S/C20H24Cl2N2O4/c21-16-6-4-8-18(12-16)23-14-25-27-20(10-2-1-3-11-20)28-26-15-24-19-9-5-7-17(22)13-19/h4-9,12-13,23-24H,1-3,10-11,14-15H2
InChIKeyQKWWXBWKXMYLPM-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.99
Rot. Bonds10

About 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline

3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline (PubChem CID 155813959) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline
PubChem CID155813959
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline
SMILESClc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCC2)c1
InChIInChI=1S/C20H24Cl2N2O4/c21-16-6-4-8-18(12-16)23-14-25-27-20(10-2-1-3-11-20)28-26-15-24-19-9-5-7-17(22)13-19/h4-9,12-13,23-24H,1-3,10-11,14-15H2
InChIKeyQKWWXBWKXMYLPM-UHFFFAOYSA-N
XLogP5.99
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline?
The IUPAC name of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline (CID 155813959) is 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline.
What is the SMILES notation for 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline?
The canonical SMILES for 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline is Clc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCC2)c1.
What is the InChIKey of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline?
The InChIKey is QKWWXBWKXMYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c21-16-6-4-8-18(12-16)23-14-25-27-20(10-2-1-3-11-20)28-26-15-24-19-9-5-7-17(22)13-19/h4-9,12-13,23-24H,1-3,10-11,14-15H2.
What are the key properties of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline?
3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline has a molecular weight of 427.33 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline is sourced from PubChem (CID 155813959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).