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

C17H26N2O4 — CID 168989294

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
SMILESCCN(CNC(=O)CCOC)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O4/c1-4-19(11-18-17(20)7-8-21-3)13(2)9-14-5-6-15-16(10-14)23-12-22-15/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H,18,20)
InChIKeyOEGHCERJVZFROA-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.78
Rot. Bonds9

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

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide (PubChem CID 168989294) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
PubChem CID168989294
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
SMILESCCN(CNC(=O)CCOC)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O4/c1-4-19(11-18-17(20)7-8-21-3)13(2)9-14-5-6-15-16(10-14)23-12-22-15/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H,18,20)
InChIKeyOEGHCERJVZFROA-UHFFFAOYSA-N
XLogP1.78
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.78
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-piperidin-1-ylpropanamide
CID 168989295
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]-1-benzyl-4H-pyridine-3-carboxamide
CID 168989545
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
N-[2-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110620316
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
CID 166468269
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide (CID 168989294) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide is CCN(CNC(=O)CCOC)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide?
The InChIKey is OEGHCERJVZFROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-19(11-18-17(20)7-8-21-3)13(2)9-14-5-6-15-16(10-14)23-12-22-15/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H,18,20).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide has a molecular weight of 322.41 g/mol, XLogP of 1.78, 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-methoxypropanamide is sourced from PubChem (CID 168989294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).