1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C23H24N2O6 — CID 39965923

IUPAC1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O6/c26-20(12-23(22(28)29)9-3-4-10-23)25-17-6-2-1-5-16(17)21(27)24-13-15-7-8-18-19(11-15)31-14-30-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyRSUKLPXKOAQFJG-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.32
Rot. Bonds7

About 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 39965923) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID39965923
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O6/c26-20(12-23(22(28)29)9-3-4-10-23)25-17-6-2-1-5-16(17)21(27)24-13-15-7-8-18-19(11-15)31-14-30-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyRSUKLPXKOAQFJG-UHFFFAOYSA-N
XLogP3.32
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(furan-2-yl)propanoylamino]benzamide
CID 9441714
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955024
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 39965923) is 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCC1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is RSUKLPXKOAQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c26-20(12-23(22(28)29)9-3-4-10-23)25-17-6-2-1-5-16(17)21(27)24-13-15-7-8-18-19(11-15)31-14-30-18/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 39965923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).