2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C25H29BrN2O4 — CID 133196165

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29BrN2O4/c1-17(25(30)27-21-7-2-3-8-21)28(15-19-5-4-6-20(26)13-19)24(29)12-10-18-9-11-22-23(14-18)32-16-31-22/h4-6,9,11,13-14,17,21H,2-3,7-8,10,12,15-16H2,1H3,(H,27,30)
InChIKeyAKXNJLAVZORBHS-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.59
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196165) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133196165
Molecular FormulaC25H29BrN2O4
Molecular Weight501.42 g/mol
Exact Mass500.13
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29BrN2O4/c1-17(25(30)27-21-7-2-3-8-21)28(15-19-5-4-6-20(26)13-19)24(29)12-10-18-9-11-22-23(14-18)32-16-31-22/h4-6,9,11,13-14,17,21H,2-3,7-8,10,12,15-16H2,1H3,(H,27,30)
InChIKeyAKXNJLAVZORBHS-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146081
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133175200
N-[(3-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196173
2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132616096
2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133199063
(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559103
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559113
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718522
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212904

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133196165) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is AKXNJLAVZORBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-17(25(30)27-21-7-2-3-8-21)28(15-19-5-4-6-20(26)13-19)24(29)12-10-18-9-11-22-23(14-18)32-16-31-22/h4-6,9,11,13-14,17,21H,2-3,7-8,10,12,15-16H2,1H3,(H,27,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 501.42 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).