N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide

C20H32N4O3 — CID 168989274

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
SMILESCCN(CNC(=O)CCN1CCNCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H32N4O3/c1-3-24(14-22-20(25)6-9-23-10-7-21-8-11-23)16(2)12-17-4-5-18-19(13-17)27-15-26-18/h4-5,13,16,21H,3,6-12,14-15H2,1-2H3,(H,22,25)
InChIKeyWFVJFXKDMOMURR-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.04
Rot. Bonds9

About N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide (PubChem CID 168989274) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
PubChem CID168989274
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
SMILESCCN(CNC(=O)CCN1CCNCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H32N4O3/c1-3-24(14-22-20(25)6-9-23-10-7-21-8-11-23)16(2)12-17-4-5-18-19(13-17)27-15-26-18/h4-5,13,16,21H,3,6-12,14-15H2,1-2H3,(H,22,25)
InChIKeyWFVJFXKDMOMURR-UHFFFAOYSA-N
XLogP1.04
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
CID 166468269
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 82303720
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide
CID 168989545
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168989879
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-3-morpholin-4-ylpropanamide
CID 168989916

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide (CID 168989274) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide is CCN(CNC(=O)CCN1CCNCC1)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide?
The InChIKey is WFVJFXKDMOMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-24(14-22-20(25)6-9-23-10-7-21-8-11-23)16(2)12-17-4-5-18-19(13-17)27-15-26-18/h4-5,13,16,21H,3,6-12,14-15H2,1-2H3,(H,22,25).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide has a molecular weight of 376.50 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 168989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).