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

C21H26Cl2N2O4 — CID 155809296

IUPAC3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline
SMILESClc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCCC2)c1
InChIInChI=1S/C21H26Cl2N2O4/c22-17-7-5-9-19(13-17)24-15-26-28-21(11-3-1-2-4-12-21)29-27-16-25-20-10-6-8-18(23)14-20/h5-10,13-14,24-25H,1-4,11-12,15-16H2
InChIKeyVTYHIZHLBTVPJN-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.38
Rot. Bonds10

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

3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline (PubChem CID 155809296) has the molecular formula C21H26Cl2N2O4 and a molecular weight of 441.36 g/mol. Its IUPAC name is 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline
PubChem CID155809296
Molecular FormulaC21H26Cl2N2O4
Molecular Weight441.36 g/mol
Exact Mass440.13
IUPAC Name3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline
SMILESClc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCCC2)c1
InChIInChI=1S/C21H26Cl2N2O4/c22-17-7-5-9-19(13-17)24-15-26-28-21(11-3-1-2-4-12-21)29-27-16-25-20-10-6-8-18(23)14-20/h5-10,13-14,24-25H,1-4,11-12,15-16H2
InChIKeyVTYHIZHLBTVPJN-UHFFFAOYSA-N
XLogP6.38
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.38
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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Related Compounds

11-(3-Chlorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
CID 138455278
3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cyclohexyl]peroxymethyl]aniline
CID 155813959
9-N,10-N-bis(4-chlorophenyl)-7,8,11,12-tetraoxaspiro[5.6]dodecane-9,10-diamine
CID 168338890
10,14-Bis(3-chlorophenyl)-7,8,12,16,17-pentaoxa-10,14-diazaspiro[5.11]heptadecane
CID 142769983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline?
The IUPAC name of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline (CID 155809296) is 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline.
What is the SMILES notation for 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline?
The canonical SMILES for 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline is Clc1cccc(NCOOC2(OOCNc3cccc(Cl)c3)CCCCCC2)c1.
What is the InChIKey of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline?
The InChIKey is VTYHIZHLBTVPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4/c22-17-7-5-9-19(13-17)24-15-26-28-21(11-3-1-2-4-12-21)29-27-16-25-20-10-6-8-18(23)14-20/h5-10,13-14,24-25H,1-4,11-12,15-16H2.
What are the key properties of 3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline?
3-chloro-N-[[1-[(3-chloroanilino)methylperoxy]cycloheptyl]peroxymethyl]aniline has a molecular weight of 441.36 g/mol, XLogP of 6.38, 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]cycloheptyl]peroxymethyl]aniline is sourced from PubChem (CID 155809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).