2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide

C23H29BrN2O2 — CID 133206299

IUPAC2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC
InChIInChI=1S/C23H29BrN2O2/c1-3-5-14-25-23(28)21(16-18-10-7-6-8-11-18)26(22(27)4-2)17-19-12-9-13-20(24)15-19/h6-13,15,21H,3-5,14,16-17H2,1-2H3,(H,25,28)
InChIKeyUTUDJYYKNOGXKB-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.72
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide (PubChem CID 133206299) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
PubChem CID133206299
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC
InChIInChI=1S/C23H29BrN2O2/c1-3-5-14-25-23(28)21(16-18-10-7-6-8-11-18)26(22(27)4-2)17-19-12-9-13-20(24)15-19/h6-13,15,21H,3-5,14,16-17H2,1-2H3,(H,25,28)
InChIKeyUTUDJYYKNOGXKB-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-[(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
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671570
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671631
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670203
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100662880
2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206255

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide (CID 133206299) is 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC.
What is the InChIKey of 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide?
The InChIKey is UTUDJYYKNOGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-3-5-14-25-23(28)21(16-18-10-7-6-8-11-18)26(22(27)4-2)17-19-12-9-13-20(24)15-19/h6-13,15,21H,3-5,14,16-17H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide 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-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).