2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline

C31H36BrCl2N3O4 — CID 20516493

IUPAC2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCN(Cc1cc(C(=O)OCCOC(C)=O)cc(Br)c1N)C1CCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C19H27BrN2O4.C12H9Cl2N/c1-3-22(16-6-4-5-7-16)12-15-10-14(11-17(20)18(15)21)19(24)26-9-8-25-13(2)23;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h10-11,16H,3-9,12,21H2,1-2H3;1-8,15H
InChIKeyBPRWDAWFHXHJCE-UHFFFAOYSA-N
MW665.46 g/mol
LogP8.25
Rot. Bonds10

About 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline

2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 20516493) has the molecular formula C31H36BrCl2N3O4 and a molecular weight of 665.46 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID20516493
Molecular FormulaC31H36BrCl2N3O4
Molecular Weight665.46 g/mol
Exact Mass663.13
IUPAC Name2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCN(Cc1cc(C(=O)OCCOC(C)=O)cc(Br)c1N)C1CCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C19H27BrN2O4.C12H9Cl2N/c1-3-22(16-6-4-5-7-16)12-15-10-14(11-17(20)18(15)21)19(24)26-9-8-25-13(2)23;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h10-11,16H,3-9,12,21H2,1-2H3;1-8,15H
InChIKeyBPRWDAWFHXHJCE-UHFFFAOYSA-N
XLogP8.25
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.46
LogP ≤ 58.25
H-Bond Donors ≤ 52
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

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-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216
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-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550166
5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548396
(3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione
CID 70549084
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 54552453
4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
CID 70568026
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516122

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (CID 20516493) is 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is CCN(Cc1cc(C(=O)OCCOC(C)=O)cc(Br)c1N)C1CCCC1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is BPRWDAWFHXHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4.C12H9Cl2N/c1-3-22(16-6-4-5-7-16)12-15-10-14(11-17(20)18(15)21)19(24)26-9-8-25-13(2)23;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h10-11,16H,3-9,12,21H2,1-2H3;1-8,15H.
What are the key properties of 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 665.46 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 20516493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).