N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide

C21H18N2O4 — CID 3240873

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24)
InChIKeyZMDXQKBGBMJMBD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.76
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide (PubChem CID 3240873) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
PubChem CID3240873
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24)
InChIKeyZMDXQKBGBMJMBD-UHFFFAOYSA-N
XLogP2.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9803328
(R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9954942
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164614014
N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164628729
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(2-pyridin-2-yl-ethyl)-pyrrolidine-3-carboxylic acid
CID 9870959
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1H-indole-2-carboxamide
CID 2809943
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 342168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide (CID 3240873) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide is O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The InChIKey is ZMDXQKBGBMJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide has a molecular weight of 362.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide is sourced from PubChem (CID 3240873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).