2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C16H18N2O3 — CID 110653953

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)14(19)8-17-12-4-5-15-16(7-12)21-9-20-15/h4-7,17H,8-9H2,1-3H3
InChIKeyCULQXNHKXDMHLS-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.67
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110653953) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110653953
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)14(19)8-17-12-4-5-15-16(7-12)21-9-20-15/h4-7,17H,8-9H2,1-3H3
InChIKeyCULQXNHKXDMHLS-UHFFFAOYSA-N
XLogP2.67
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
CID 110653957
2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
CID 103235071
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
2-(2-tert-butylanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653897
5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28619927
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994545
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654726
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653820

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110653953) is 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccc3c(c2)OCO3)c(C)n1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is CULQXNHKXDMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)14(19)8-17-12-4-5-15-16(7-12)21-9-20-15/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 286.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110653953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).