(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone

C16H22N2O3 — CID 103543276

IUPAC(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc3c(cc2N)OCO3)C1
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2)5-6-18(9-16)15(19)11-7-13-14(8-12(11)17)21-10-20-13/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyZHMBWMWRCCJSDN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.65
Rot. Bonds3

About (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone

(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone (PubChem CID 103543276) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
PubChem CID103543276
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc3c(cc2N)OCO3)C1
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2)5-6-18(9-16)15(19)11-7-13-14(8-12(11)17)21-10-20-13/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyZHMBWMWRCCJSDN-UHFFFAOYSA-N
XLogP2.65
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one
CID 120000
(6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907448
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1346584
(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one
CID 10377152
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 650223
Ethyl 4-{2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}piperazine-1-carboxylate
CID 2014123
(11aS)-7,8-dimethoxy-1,2,3,11a-tetrahydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-5-one
CID 9838075
(11aS)-7,8-Dimethoxy-2-methylidene-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
CID 9838363
9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763916
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetamide
CID 713038
Ethyl (6-acetyl-1,3-benzodioxol-5-yl)carbamate
CID 713232
6-(3-Dimethylamino-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373173

Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone (CID 103543276) is (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cc3c(cc2N)OCO3)C1.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The InChIKey is ZHMBWMWRCCJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-16(4-2)5-6-18(9-16)15(19)11-7-13-14(8-12(11)17)21-10-20-13/h7-8H,3-6,9-10,17H2,1-2H3.
What are the key properties of (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone?
(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone has a molecular weight of 290.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).