[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

C33H46Cl2N2O6 — CID 90970203

IUPAC[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(Cc2cc(Cl)cc(Cl)c2)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C33H46Cl2N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-32(39)36-30-18-16-26(17-19-30)23-37(24-27-20-28(34)22-29(35)21-27)43-42-33(40)31(5-2)41-25(3)38/h16-22,31H,4-15,23-24H2,1-3H3,(H,36,39)
InChIKeyHNENIWWJBHUANE-UHFFFAOYSA-N
MW637.65 g/mol
LogP8.98
Rot. Bonds21

About [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (PubChem CID 90970203) has the molecular formula C33H46Cl2N2O6 and a molecular weight of 637.65 g/mol. Its IUPAC name is [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
PubChem CID90970203
Molecular FormulaC33H46Cl2N2O6
Molecular Weight637.65 g/mol
Exact Mass636.27
IUPAC Name[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(Cc2cc(Cl)cc(Cl)c2)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C33H46Cl2N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-32(39)36-30-18-16-26(17-19-30)23-37(24-27-20-28(34)22-29(35)21-27)43-42-33(40)31(5-2)41-25(3)38/h16-22,31H,4-15,23-24H2,1-3H3,(H,36,39)
InChIKeyHNENIWWJBHUANE-UHFFFAOYSA-N
XLogP8.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]heptanamide
CID 114752772
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (CID 90970203) is [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is CCCCCCCCCCCCC(=O)Nc1ccc(CN(Cc2cc(Cl)cc(Cl)c2)OOC(=O)C(CC)OC(C)=O)cc1.
What is the InChIKey of [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The InChIKey is HNENIWWJBHUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl2N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-32(39)36-30-18-16-26(17-19-30)23-37(24-27-20-28(34)22-29(35)21-27)43-42-33(40)31(5-2)41-25(3)38/h16-22,31H,4-15,23-24H2,1-3H3,(H,36,39).
What are the key properties of [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
[1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate has a molecular weight of 637.65 g/mol, XLogP of 8.98, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichlorophenyl)methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 90970203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).