N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide

C20H30N4O4 — CID 168989879

IUPACN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C20H30N4O4/c1-15(20(26)16-4-5-17-18(12-16)28-14-27-17)23(3)13-21-19(25)6-7-24-10-8-22(2)9-11-24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,21,25)
InChIKeyAKOWHLAVACCSQQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP0.63
Rot. Bonds8

About N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 168989879) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID168989879
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C20H30N4O4/c1-15(20(26)16-4-5-17-18(12-16)28-14-27-17)23(3)13-21-19(25)6-7-24-10-8-22(2)9-11-24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,21,25)
InChIKeyAKOWHLAVACCSQQ-UHFFFAOYSA-N
XLogP0.63
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
CID 168989707
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
CID 168990144
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-3-morpholin-4-ylpropanamide
CID 168989916
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
CID 168989771
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
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-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
CID 168989274
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 168989879) is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCN1CCN(C)CC1.
What is the InChIKey of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is AKOWHLAVACCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-15(20(26)16-4-5-17-18(12-16)28-14-27-17)23(3)13-21-19(25)6-7-24-10-8-22(2)9-11-24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,21,25).
What are the key properties of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 390.48 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 168989879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).