4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline

C33H40BrCl2N3O4 — CID 70550529

IUPAC4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C2CCCCC2)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C21H31BrN2O4.C12H9Cl2N/c1-15(25)27-10-6-7-11-28-21(26)16-12-17(20(23)19(22)13-16)14-24(2)18-8-4-3-5-9-18;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h12-13,18H,3-11,14,23H2,1-2H3;1-8,15H
InChIKeyVAFADYOKHXMLSW-UHFFFAOYSA-N
MW693.51 g/mol
LogP9.03
Rot. Bonds11

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

4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 70550529) has the molecular formula C33H40BrCl2N3O4 and a molecular weight of 693.51 g/mol. Its IUPAC name is 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID70550529
Molecular FormulaC33H40BrCl2N3O4
Molecular Weight693.51 g/mol
Exact Mass691.16
IUPAC Name4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C2CCCCC2)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C21H31BrN2O4.C12H9Cl2N/c1-15(25)27-10-6-7-11-28-21(26)16-12-17(20(23)19(22)13-16)14-24(2)18-8-4-3-5-9-18;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h12-13,18H,3-11,14,23H2,1-2H3;1-8,15H
InChIKeyVAFADYOKHXMLSW-UHFFFAOYSA-N
XLogP9.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.51
LogP ≤ 59.03
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'}

Analyze 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline with MolForge

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Related Compounds

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-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550166
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 54552453
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
5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548396
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
CID 20516504
4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
CID 70568026
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate;hydrochloride
CID 70579732
6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516125
(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

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (CID 70550529) is 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C2CCCCC2)c1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is VAFADYOKHXMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O4.C12H9Cl2N/c1-15(25)27-10-6-7-11-28-21(26)16-12-17(20(23)19(22)13-16)14-24(2)18-8-4-3-5-9-18;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h12-13,18H,3-11,14,23H2,1-2H3;1-8,15H.
What are the key properties of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 693.51 g/mol, XLogP of 9.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 70550529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).