3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline

C39H52BrCl2N5O4 — CID 20516489

IUPAC3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCN(Cc1cc(C(=O)OCCCN2CCN(CCOC(C)=O)CC2)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C27H43BrN4O4.C12H9Cl2N/c1-3-32(24-8-5-4-6-9-24)20-23-18-22(19-25(28)26(23)29)27(34)36-16-7-10-30-11-13-31(14-12-30)15-17-35-21(2)33;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h18-19,24H,3-17,20,29H2,1-2H3;1-8,15H
InChIKeyWIEDNQHVFNPQLW-UHFFFAOYSA-N
MW805.69 g/mol
LogP8.65
Rot. Bonds14

About 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline

3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 20516489) has the molecular formula C39H52BrCl2N5O4 and a molecular weight of 805.69 g/mol. Its IUPAC name is 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID20516489
Molecular FormulaC39H52BrCl2N5O4
Molecular Weight805.69 g/mol
Exact Mass803.26
IUPAC Name3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCCN(Cc1cc(C(=O)OCCCN2CCN(CCOC(C)=O)CC2)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C27H43BrN4O4.C12H9Cl2N/c1-3-32(24-8-5-4-6-9-24)20-23-18-22(19-25(28)26(23)29)27(34)36-16-7-10-30-11-13-31(14-12-30)15-17-35-21(2)33;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h18-19,24H,3-17,20,29H2,1-2H3;1-8,15H
InChIKeyWIEDNQHVFNPQLW-UHFFFAOYSA-N
XLogP8.65
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.69
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
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
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-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516231
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 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 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) is 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is CCN(Cc1cc(C(=O)OCCCN2CCN(CCOC(C)=O)CC2)cc(Br)c1N)C1CCCCC1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is WIEDNQHVFNPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BrN4O4.C12H9Cl2N/c1-3-32(24-8-5-4-6-9-24)20-23-18-22(19-25(28)26(23)29)27(34)36-16-7-10-30-11-13-31(14-12-30)15-17-35-21(2)33;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h18-19,24H,3-17,20,29H2,1-2H3;1-8,15H.
What are the key properties of 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline?
3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 805.69 g/mol, XLogP of 8.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 20516489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).