N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide

C27H38N2O5S — CID 4125431

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
SMILESCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C27H38N2O5S/c1-3-4-5-6-7-11-26(30)28(14-9-15-32-2)20-27(31)29(19-23-10-8-16-35-23)18-22-12-13-24-25(17-22)34-21-33-24/h8,10,12-13,16-17H,3-7,9,11,14-15,18-21H2,1-2H3
InChIKeyUZYVFDDOIKXVCQ-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.23
Rot. Bonds16

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide (PubChem CID 4125431) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
PubChem CID4125431
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
SMILESCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C27H38N2O5S/c1-3-4-5-6-7-11-26(30)28(14-9-15-32-2)20-27(31)29(19-23-10-8-16-35-23)18-22-12-13-24-25(17-22)34-21-33-24/h8,10,12-13,16-17H,3-7,9,11,14-15,18-21H2,1-2H3
InChIKeyUZYVFDDOIKXVCQ-UHFFFAOYSA-N
XLogP5.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
CID 4299500
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide
CID 3656553
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4071531
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide
CID 4162261
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide
CID 98397520
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4992942
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)octanamide
CID 4288111
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide
CID 4052614
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4639395

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide (CID 4125431) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide is CCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
The InChIKey is UZYVFDDOIKXVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-3-4-5-6-7-11-26(30)28(14-9-15-32-2)20-27(31)29(19-23-10-8-16-35-23)18-22-12-13-24-25(17-22)34-21-33-24/h8,10,12-13,16-17H,3-7,9,11,14-15,18-21H2,1-2H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide has a molecular weight of 502.68 g/mol, XLogP of 5.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide is sourced from PubChem (CID 4125431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).