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

C21H33N3O3 — CID 168989295

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
SMILESCCN(CNC(=O)CCN1CCCCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H33N3O3/c1-3-24(15-22-21(25)9-12-23-10-5-4-6-11-23)17(2)13-18-7-8-19-20(14-18)27-16-26-19/h7-8,14,17H,3-6,9-13,15-16H2,1-2H3,(H,22,25)
InChIKeyMIZYVOPEOOGQBB-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.62
Rot. Bonds9

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

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide (PubChem CID 168989295) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
PubChem CID168989295
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
SMILESCCN(CNC(=O)CCN1CCCCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H33N3O3/c1-3-24(15-22-21(25)9-12-23-10-5-4-6-11-23)17(2)13-18-7-8-19-20(14-18)27-16-26-19/h7-8,14,17H,3-6,9-13,15-16H2,1-2H3,(H,22,25)
InChIKeyMIZYVOPEOOGQBB-UHFFFAOYSA-N
XLogP2.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-piperazin-1-ylpropanamide
CID 168989274
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
CID 166468269
5-(1,3-benzodioxol-5-yl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 91377340
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-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
(E)-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-3-methyl-4-pyrrolidin-1-ylpent-2-enamide
CID 174092630
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide (CID 168989295) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide is CCN(CNC(=O)CCN1CCCCC1)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide?
The InChIKey is MIZYVOPEOOGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-24(15-22-21(25)9-12-23-10-5-4-6-11-23)17(2)13-18-7-8-19-20(14-18)27-16-26-19/h7-8,14,17H,3-6,9-13,15-16H2,1-2H3,(H,22,25).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide has a molecular weight of 375.51 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-piperidin-1-ylpropanamide is sourced from PubChem (CID 168989295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).