4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate

C22H34BrN3O3 — CID 70568026

IUPAC4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
SMILESCCN(Cc1cc(C(=O)NCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C22H34BrN3O3/c1-3-26(19-9-5-4-6-10-19)15-18-13-17(14-20(23)21(18)24)22(28)25-11-7-8-12-29-16(2)27/h13-14,19H,3-12,15,24H2,1-2H3,(H,25,28)
InChIKeyCKZXRCBUVHYRGF-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.26
Rot. Bonds10

About 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate

4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate (PubChem CID 70568026) has the molecular formula C22H34BrN3O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate.

Molecular Properties

Compound Name4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
PubChem CID70568026
Molecular FormulaC22H34BrN3O3
Molecular Weight468.44 g/mol
Exact Mass467.18
IUPAC Name4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
SMILESCCN(Cc1cc(C(=O)NCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C22H34BrN3O3/c1-3-26(19-9-5-4-6-10-19)15-18-13-17(14-20(23)21(18)24)22(28)25-11-7-8-12-29-16(2)27/h13-14,19H,3-12,15,24H2,1-2H3,(H,25,28)
InChIKeyCKZXRCBUVHYRGF-UHFFFAOYSA-N
XLogP4.26
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
CID 54551406
sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 23695093
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
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216
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
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550529
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516122
2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533
(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-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54572668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate?
The IUPAC name of 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate (CID 70568026) is 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate.
What is the SMILES notation for 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate?
The canonical SMILES for 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate is CCN(Cc1cc(C(=O)NCCCCOC(C)=O)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate?
The InChIKey is CKZXRCBUVHYRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O3/c1-3-26(19-9-5-4-6-10-19)15-18-13-17(14-20(23)21(18)24)22(28)25-11-7-8-12-29-16(2)27/h13-14,19H,3-12,15,24H2,1-2H3,(H,25,28).
What are the key properties of 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate?
4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate has a molecular weight of 468.44 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate is sourced from PubChem (CID 70568026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).