N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

C31H35BrN2O3 — CID 133249689

IUPACN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C31H35BrN2O3/c32-26-19-17-25(18-20-26)23-34(30(35)16-9-21-37-28-14-5-2-6-15-28)29(22-24-10-3-1-4-11-24)31(36)33-27-12-7-8-13-27/h1-6,10-11,14-15,17-20,27,29H,7-9,12-13,16,21-23H2,(H,33,36)
InChIKeyGVUNAYSQMXWMPG-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.31
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (PubChem CID 133249689) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
PubChem CID133249689
Molecular FormulaC31H35BrN2O3
Molecular Weight563.54 g/mol
Exact Mass562.18
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C31H35BrN2O3/c32-26-19-17-25(18-20-26)23-34(30(35)16-9-21-37-28-14-5-2-6-15-28)29(22-24-10-3-1-4-11-24)31(36)33-27-12-7-8-13-27/h1-6,10-11,14-15,17-20,27,29H,7-9,12-13,16,21-23H2,(H,33,36)
InChIKeyGVUNAYSQMXWMPG-UHFFFAOYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.31
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-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133253343
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-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249785

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (CID 133249689) is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The InChIKey is GVUNAYSQMXWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c32-26-19-17-25(18-20-26)23-34(30(35)16-9-21-37-28-14-5-2-6-15-28)29(22-24-10-3-1-4-11-24)31(36)33-27-12-7-8-13-27/h1-6,10-11,14-15,17-20,27,29H,7-9,12-13,16,21-23H2,(H,33,36).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide has a molecular weight of 563.54 g/mol, XLogP of 6.31, 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-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 133249689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).