5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline

C30H36BrCl2N3O4 — CID 70548396

IUPAC5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C18H27BrN2O4.C12H9Cl2N/c1-12(2)21-11-15-9-14(10-16(19)17(15)20)18(23)25-8-6-4-5-7-24-13(3)22;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h9-10,12,21H,4-8,11,20H2,1-3H3;1-8,15H
InChIKeyAEHRKOWIIIHUCK-UHFFFAOYSA-N
MW653.45 g/mol
LogP8.16
Rot. Bonds12

About 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline

5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 70548396) has the molecular formula C30H36BrCl2N3O4 and a molecular weight of 653.45 g/mol. Its IUPAC name is 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID70548396
Molecular FormulaC30H36BrCl2N3O4
Molecular Weight653.45 g/mol
Exact Mass651.13
IUPAC Name5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C18H27BrN2O4.C12H9Cl2N/c1-12(2)21-11-15-9-14(10-16(19)17(15)20)18(23)25-8-6-4-5-7-24-13(3)22;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h9-10,12,21H,4-8,11,20H2,1-3H3;1-8,15H
InChIKeyAEHRKOWIIIHUCK-UHFFFAOYSA-N
XLogP8.16
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.45
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550166
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550529
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516489
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
CID 20516504
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 70532986
6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516125
2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
CID 70529978
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 54552453
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride
CID 70579732

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline (CID 70548396) is 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline is CC(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is AEHRKOWIIIHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4.C12H9Cl2N/c1-12(2)21-11-15-9-14(10-16(19)17(15)20)18(23)25-8-6-4-5-7-24-13(3)22;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h9-10,12,21H,4-8,11,20H2,1-3H3;1-8,15H.
What are the key properties of 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 653.45 g/mol, XLogP of 8.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 70548396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).