4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide

C20H31BrClN3O — CID 54551406

IUPAC4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
SMILESCCN(Cc1cc(C(=O)NCCCCCl)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C20H31BrClN3O/c1-2-25(17-8-4-3-5-9-17)14-16-12-15(13-18(21)19(16)23)20(26)24-11-7-6-10-22/h12-13,17H,2-11,14,23H2,1H3,(H,24,26)
InChIKeyZKDQKHAUFKEKMM-UHFFFAOYSA-N
MW444.85 g/mol
LogP4.93
Rot. Bonds9

About 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide

4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide (PubChem CID 54551406) has the molecular formula C20H31BrClN3O and a molecular weight of 444.85 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
PubChem CID54551406
Molecular FormulaC20H31BrClN3O
Molecular Weight444.85 g/mol
Exact Mass443.13
IUPAC Name4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
SMILESCCN(Cc1cc(C(=O)NCCCCCl)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C20H31BrClN3O/c1-2-25(17-8-4-3-5-9-17)14-16-12-15(13-18(21)19(16)23)20(26)24-11-7-6-10-22/h12-13,17H,2-11,14,23H2,1H3,(H,24,26)
InChIKeyZKDQKHAUFKEKMM-UHFFFAOYSA-N
XLogP4.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
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-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]butyl acetate
CID 70568026
sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 23695093
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
4-amino-3-bromo-N-(5-chloropentyl)-5-[1-(cyclohexylamino)propyl]benzamide
CID 70548817
4-amino-3-bromo-5-[1-(cyclohexylamino)propyl]-N-(6-hydroxyhexyl)benzamide
CID 57082029
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
(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
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516122
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059
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
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
[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-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide?
The IUPAC name of 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide (CID 54551406) is 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide.
What is the SMILES notation for 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide?
The canonical SMILES for 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide is CCN(Cc1cc(C(=O)NCCCCCl)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide?
The InChIKey is ZKDQKHAUFKEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrClN3O/c1-2-25(17-8-4-3-5-9-17)14-16-12-15(13-18(21)19(16)23)20(26)24-11-7-6-10-22/h12-13,17H,2-11,14,23H2,1H3,(H,24,26).
What are the key properties of 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide?
4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide has a molecular weight of 444.85 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide is sourced from PubChem (CID 54551406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).