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

C35H44BrCl2N3O4 — CID 70548216

IUPAC4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCCN(Cc1cc(C(=O)OCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C23H35BrN2O4.C12H9Cl2N/c1-3-11-26(20-9-5-4-6-10-20)16-19-14-18(15-21(24)22(19)25)23(28)30-13-8-7-12-29-17(2)27;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h14-15,20H,3-13,16,25H2,1-2H3;1-8,15H
InChIKeyDIYIUMAPFJJJBB-UHFFFAOYSA-N
MW721.56 g/mol
LogP9.81
Rot. Bonds13

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

4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 70548216) has the molecular formula C35H44BrCl2N3O4 and a molecular weight of 721.56 g/mol. Its IUPAC name is 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID70548216
Molecular FormulaC35H44BrCl2N3O4
Molecular Weight721.56 g/mol
Exact Mass719.19
IUPAC Name4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCCN(Cc1cc(C(=O)OCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C23H35BrN2O4.C12H9Cl2N/c1-3-11-26(20-9-5-4-6-10-20)16-19-14-18(15-21(24)22(19)25)23(28)30-13-8-7-12-29-17(2)27;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h14-15,20H,3-13,16,25H2,1-2H3;1-8,15H
InChIKeyDIYIUMAPFJJJBB-UHFFFAOYSA-N
XLogP9.81
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.56
LogP ≤ 59.81
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(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline with MolForge

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Launch Full Analysis

Related Compounds

4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550529
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-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
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
(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-[(1-cyclohexylpropylamino)methyl]benzoate
CID 20516504
2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (CID 70548216) is 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is CCCN(Cc1cc(C(=O)OCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is DIYIUMAPFJJJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN2O4.C12H9Cl2N/c1-3-11-26(20-9-5-4-6-10-20)16-19-14-18(15-21(24)22(19)25)23(28)30-13-8-7-12-29-17(2)27;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h14-15,20H,3-13,16,25H2,1-2H3;1-8,15H.
What are the key properties of 4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 721.56 g/mol, XLogP of 9.81, 13 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(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 70548216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).