4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide

C22H36BrN3O2 — CID 57082029

IUPAC4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide
SMILESCCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCO)cc(Br)c1N
InChIInChI=1S/C22H36BrN3O2/c1-2-20(26-17-10-6-5-7-11-17)18-14-16(15-19(23)21(18)24)22(28)25-12-8-3-4-9-13-27/h14-15,17,20,26-27H,2-13,24H2,1H3,(H,25,28)
InChIKeyOFAVGAQJZPAHIE-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.69
Rot. Bonds11

About 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide

4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide (PubChem CID 57082029) has the molecular formula C22H36BrN3O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide
PubChem CID57082029
Molecular FormulaC22H36BrN3O2
Molecular Weight454.45 g/mol
Exact Mass453.20
IUPAC Name4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide
SMILESCCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCO)cc(Br)c1N
InChIInChI=1S/C22H36BrN3O2/c1-2-20(26-17-10-6-5-7-11-17)18-14-16(15-19(23)21(18)24)22(28)25-12-8-3-4-9-13-27/h14-15,17,20,26-27H,2-13,24H2,1H3,(H,25,28)
InChIKeyOFAVGAQJZPAHIE-UHFFFAOYSA-N
XLogP4.69
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide
CID 70548817
9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
CID 70534716
4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
CID 54551406
4-amino-3-bromo-N-(6-hydroxyhexyl)benzamide
CID 114007895
3-amino-5-bromo-N-(4-hydroxybutyl)benzamide
CID 106840118
4-[[4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoyl]amino]butyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 70541586
5-N-cyclopentyl-3-N-pentylpyridine-3,5-dicarboxamide
CID 109102730
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
CID 70568026
5-(cyclopentylamino)-N-pentylpyridine-3-carboxamide
CID 109226139
3-bromo-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107342962
5-N-cyclohexyl-3-N-propylpyridine-3,5-dicarboxamide
CID 109101138

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide?
The IUPAC name of 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide (CID 57082029) is 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide.
What is the SMILES notation for 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide?
The canonical SMILES for 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide is CCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCO)cc(Br)c1N.
What is the InChIKey of 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide?
The InChIKey is OFAVGAQJZPAHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrN3O2/c1-2-20(26-17-10-6-5-7-11-17)18-14-16(15-19(23)21(18)24)22(28)25-12-8-3-4-9-13-27/h14-15,17,20,26-27H,2-13,24H2,1H3,(H,25,28).
What are the key properties of 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide?
4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide has a molecular weight of 454.45 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide is sourced from PubChem (CID 57082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).