N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide

C33H39BrN2O3 — CID 133253343

IUPACN-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39BrN2O3/c1-25-14-20-30(21-15-25)39-22-8-13-32(37)36(24-27-16-18-28(34)19-17-27)31(23-26-9-4-2-5-10-26)33(38)35-29-11-6-3-7-12-29/h2,4-5,9-10,14-21,29,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38)
InChIKeyDMCKAHRKFPTFTM-UHFFFAOYSA-N
MW591.59 g/mol
LogP7.01
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 133253343) has the molecular formula C33H39BrN2O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
PubChem CID133253343
Molecular FormulaC33H39BrN2O3
Molecular Weight591.59 g/mol
Exact Mass590.21
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39BrN2O3/c1-25-14-20-30(21-15-25)39-22-8-13-32(37)36(24-27-16-18-28(34)19-17-27)31(23-26-9-4-2-5-10-26)33(38)35-29-11-6-3-7-12-29/h2,4-5,9-10,14-21,29,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38)
InChIKeyDMCKAHRKFPTFTM-UHFFFAOYSA-N
XLogP7.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100638185
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100638233
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100536504
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133247649
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide (CID 133253343) is N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is DMCKAHRKFPTFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN2O3/c1-25-14-20-30(21-15-25)39-22-8-13-32(37)36(24-27-16-18-28(34)19-17-27)31(23-26-9-4-2-5-10-26)33(38)35-29-11-6-3-7-12-29/h2,4-5,9-10,14-21,29,31H,3,6-8,11-13,22-24H2,1H3,(H,35,38).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 591.59 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 133253343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).