N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide

C30H44N2O5S — CID 5108583

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
SMILESCCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C30H44N2O5S/c1-4-5-6-7-8-13-29(33)32(21-25-11-9-18-37-25)23-30(34)31(22-26-12-10-19-38-26)17-16-24-14-15-27(35-2)28(20-24)36-3/h10,12,14-15,19-20,25H,4-9,11,13,16-18,21-23H2,1-3H3
InChIKeyBXAYEZZKYZYNIH-UHFFFAOYSA-N
MW544.76 g/mol
LogP5.70
Rot. Bonds17

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide (PubChem CID 5108583) has the molecular formula C30H44N2O5S and a molecular weight of 544.76 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
PubChem CID5108583
Molecular FormulaC30H44N2O5S
Molecular Weight544.76 g/mol
Exact Mass544.30
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
SMILESCCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C30H44N2O5S/c1-4-5-6-7-8-13-29(33)32(21-25-11-9-18-37-25)23-30(34)31(22-26-12-10-19-38-26)17-16-24-14-15-27(35-2)28(20-24)36-3/h10,12,14-15,19-20,25H,4-9,11,13,16-18,21-23H2,1-3H3
InChIKeyBXAYEZZKYZYNIH-UHFFFAOYSA-N
XLogP5.70
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.70
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

3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
CID 5021493
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3974835
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4301221
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3908063
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5036886
(2R)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 46123916
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4235020
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]tetradecanamide
CID 98397520
2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4618963
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 4021860
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide (CID 5108583) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide is CCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)CC1CCCO1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?
The InChIKey is BXAYEZZKYZYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5S/c1-4-5-6-7-8-13-29(33)32(21-25-11-9-18-37-25)23-30(34)31(22-26-12-10-19-38-26)17-16-24-14-15-27(35-2)28(20-24)36-3/h10,12,14-15,19-20,25H,4-9,11,13,16-18,21-23H2,1-3H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide has a molecular weight of 544.76 g/mol, XLogP of 5.70, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide is sourced from PubChem (CID 5108583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).