1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate

C21H29N3O7 — CID 168989771

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCC(OC(=O)CN1CCN(C)CC1)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O7/c1-14(20(26)16-5-6-17-18(11-16)29-13-28-17)23(4)21(27)31-15(2)30-19(25)12-24-9-7-22(3)8-10-24/h5-6,11,14-15H,7-10,12-13H2,1-4H3
InChIKeyLFYDMMNUVGATDL-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.19
Rot. Bonds7

About 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 168989771) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
PubChem CID168989771
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCC(OC(=O)CN1CCN(C)CC1)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O7/c1-14(20(26)16-5-6-17-18(11-16)29-13-28-17)23(4)21(27)31-15(2)30-19(25)12-24-9-7-22(3)8-10-24/h5-6,11,14-15H,7-10,12-13H2,1-4H3
InChIKeyLFYDMMNUVGATDL-UHFFFAOYSA-N
XLogP1.19
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
CID 168990088
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168989879
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate (CID 168989771) is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate is CC(OC(=O)CN1CCN(C)CC1)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is LFYDMMNUVGATDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-14(20(26)16-5-6-17-18(11-16)29-13-28-17)23(4)21(27)31-15(2)30-19(25)12-24-9-7-22(3)8-10-24/h5-6,11,14-15H,7-10,12-13H2,1-4H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate?
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 435.48 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 168989771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).