N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

C19H27N3O4 — CID 108960867

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O4/c1-4-21-7-9-22(10-8-21)18(24)19(2,3)17(23)20-12-14-5-6-15-16(11-14)26-13-25-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,20,23)
InChIKeyRFTKHYOYTPPQID-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.22
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108960867) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108960867
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O4/c1-4-21-7-9-22(10-8-21)18(24)19(2,3)17(23)20-12-14-5-6-15-16(11-14)26-13-25-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,20,23)
InChIKeyRFTKHYOYTPPQID-UHFFFAOYSA-N
XLogP1.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108960862
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108960867) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is CCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is RFTKHYOYTPPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-21-7-9-22(10-8-21)18(24)19(2,3)17(23)20-12-14-5-6-15-16(11-14)26-13-25-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 361.44 g/mol, XLogP of 1.22, 5 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)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108960867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).