3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide

C21H24BrClN2O2 — CID 55895332

IUPAC3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)CCCCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H24BrClN2O2/c1-14(2)24-21(27)16-9-12-18(23)19(13-16)25-20(26)6-4-3-5-15-7-10-17(22)11-8-15/h7-14H,3-6H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPOBBUWRSZNXSKG-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.59
Rot. Bonds8

About 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide

3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide (PubChem CID 55895332) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide
PubChem CID55895332
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)CCCCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H24BrClN2O2/c1-14(2)24-21(27)16-9-12-18(23)19(13-16)25-20(26)6-4-3-5-15-7-10-17(22)11-8-15/h7-14H,3-6H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPOBBUWRSZNXSKG-UHFFFAOYSA-N
XLogP5.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(4-phenylbutanoylamino)-N-propan-2-ylbenzamide
CID 60532091
4-chloro-3-[3-(3,5-dimethylphenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 52662482
4-chloro-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-N-propan-2-ylbenzamide
CID 47062886
4-chloro-3-[[2-(2-fluorophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 47049795
4-chloro-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-N-propan-2-ylbenzamide
CID 94141178
N-(5-bromo-2-chlorophenyl)-5-hydroxypentanamide
CID 79198656
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)pentanamide
CID 110893974
N-(5-bromo-2-chlorophenyl)-4-hydroxypentanamide
CID 79192467
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416
4-chloro-3-[(4-methylsulfanylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 87026803

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide (CID 55895332) is 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)CCCCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is POBBUWRSZNXSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c1-14(2)24-21(27)16-9-12-18(23)19(13-16)25-20(26)6-4-3-5-15-7-10-17(22)11-8-15/h7-14H,3-6H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide?
3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 451.79 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)pentanoylamino]-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55895332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).