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

C21H33BrClN3O — CID 70548817

IUPAC4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide
SMILESCCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCl)cc(Br)c1N
InChIInChI=1S/C21H33BrClN3O/c1-2-19(26-16-9-5-3-6-10-16)17-13-15(14-18(22)20(17)24)21(27)25-12-8-4-7-11-23/h13-14,16,19,26H,2-12,24H2,1H3,(H,25,27)
InChIKeyUHDCGUGHQUCWHO-UHFFFAOYSA-N
MW458.87 g/mol
LogP5.54
Rot. Bonds10

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

4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide (PubChem CID 70548817) has the molecular formula C21H33BrClN3O and a molecular weight of 458.87 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide
PubChem CID70548817
Molecular FormulaC21H33BrClN3O
Molecular Weight458.87 g/mol
Exact Mass457.15
IUPAC Name4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide
SMILESCCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCl)cc(Br)c1N
InChIInChI=1S/C21H33BrClN3O/c1-2-19(26-16-9-5-3-6-10-16)17-13-15(14-18(22)20(17)24)21(27)25-12-8-4-7-11-23/h13-14,16,19,26H,2-12,24H2,1H3,(H,25,27)
InChIKeyUHDCGUGHQUCWHO-UHFFFAOYSA-N
XLogP5.54
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide
CID 57082029
4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
CID 54551406
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
4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
CID 70568026
9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
CID 70534716
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
5-(cyclopentylamino)-N-pentylpyridine-3-carboxamide
CID 109226139
N-(6-chlorohexyl)-3,5-dihydroxybenzamide
CID 107847362
5-N-cyclohexyl-3-N-propylpyridine-3,5-dicarboxamide
CID 109101138
5-N-cycloheptyl-3-N-(3-methylbutyl)pyridine-3,5-dicarboxamide
CID 109107017
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide?
The IUPAC name of 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide (CID 70548817) is 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide.
What is the SMILES notation for 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide?
The canonical SMILES for 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide is CCC(NC1CCCCC1)c1cc(C(=O)NCCCCCCl)cc(Br)c1N.
What is the InChIKey of 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide?
The InChIKey is UHDCGUGHQUCWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrClN3O/c1-2-19(26-16-9-5-3-6-10-16)17-13-15(14-18(22)20(17)24)21(27)25-12-8-4-7-11-23/h13-14,16,19,26H,2-12,24H2,1H3,(H,25,27).
What are the key properties of 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide?
4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide has a molecular weight of 458.87 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide is sourced from PubChem (CID 70548817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).