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

C28H40N2O5S — CID 4299500

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C28H40N2O5S/c1-3-4-5-6-7-8-12-27(31)29(15-10-16-33-2)21-28(32)30(20-24-11-9-17-36-24)19-23-13-14-25-26(18-23)35-22-34-25/h9,11,13-14,17-18H,3-8,10,12,15-16,19-22H2,1-2H3
InChIKeyWNLLOQHKCURQLX-UHFFFAOYSA-N
MW516.70 g/mol
LogP5.62
Rot. Bonds17

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide (PubChem CID 4299500) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
PubChem CID4299500
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C28H40N2O5S/c1-3-4-5-6-7-8-12-27(31)29(15-10-16-33-2)21-28(32)30(20-24-11-9-17-36-24)19-23-13-14-25-26(18-23)35-22-34-25/h9,11,13-14,17-18H,3-8,10,12,15-16,19-22H2,1-2H3
InChIKeyWNLLOQHKCURQLX-UHFFFAOYSA-N
XLogP5.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 55.62
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)octanamide
CID 4125431
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)nonanamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide (CID 4299500) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide is CCCCCCCCC(=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)nonanamide?
The InChIKey is WNLLOQHKCURQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-3-4-5-6-7-8-12-27(31)29(15-10-16-33-2)21-28(32)30(20-24-11-9-17-36-24)19-23-13-14-25-26(18-23)35-22-34-25/h9,11,13-14,17-18H,3-8,10,12,15-16,19-22H2,1-2H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide has a molecular weight of 516.70 g/mol, XLogP of 5.62, 17 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)nonanamide is sourced from PubChem (CID 4299500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).