N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

C29H33BrN2O3 — CID 132624769

IUPACN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H33BrN2O3/c1-2-18-31-29(34)27(21-23-11-5-3-6-12-23)32(22-24-13-9-14-25(30)20-24)28(33)17-10-19-35-26-15-7-4-8-16-26/h3-9,11-16,20,27H,2,10,17-19,21-22H2,1H3,(H,31,34)
InChIKeyDPXNXGBRTRLZNR-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.77
Rot. Bonds13

About N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 132624769) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID132624769
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H33BrN2O3/c1-2-18-31-29(34)27(21-23-11-5-3-6-12-23)32(22-24-13-9-14-25(30)20-24)28(33)17-10-19-35-26-15-7-4-8-16-26/h3-9,11-16,20,27H,2,10,17-19,21-22H2,1H3,(H,31,34)
InChIKeyDPXNXGBRTRLZNR-UHFFFAOYSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.77
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-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521290
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132615734
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624754
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
CID 133206299
N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 100680143
(2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670696

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (CID 132624769) is N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is DPXNXGBRTRLZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-2-18-31-29(34)27(21-23-11-5-3-6-12-23)32(22-24-13-9-14-25(30)20-24)28(33)17-10-19-35-26-15-7-4-8-16-26/h3-9,11-16,20,27H,2,10,17-19,21-22H2,1H3,(H,31,34).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 537.50 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 132624769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).