2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide

C23H29BrN2O2 — CID 133152094

IUPAC2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c1-3-4-16-25-23(28)18(2)26(17-20-10-13-21(24)14-11-20)22(27)15-12-19-8-6-5-7-9-19/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,25,28)
InChIKeyVBSRLYHCHOBNBD-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.72
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide

2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide (PubChem CID 133152094) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
PubChem CID133152094
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c1-3-4-16-25-23(28)18(2)26(17-20-10-13-21(24)14-11-20)22(27)15-12-19-8-6-5-7-9-19/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,25,28)
InChIKeyVBSRLYHCHOBNBD-UHFFFAOYSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100577892
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 100646101
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100577435
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-pentylpropanamide
CID 133213644
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylpropanamide
CID 132655615
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
CID 132709800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide (CID 133152094) is 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide?
The InChIKey is VBSRLYHCHOBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-3-4-16-25-23(28)18(2)26(17-20-10-13-21(24)14-11-20)22(27)15-12-19-8-6-5-7-9-19/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,25,28).
What are the key properties of 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide?
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide has a molecular weight of 445.40 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide is sourced from PubChem (CID 133152094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).