N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide

C28H42N2O5S — CID 5058188

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
SMILESCCCCC(=O)N(CCCOCC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C
InChIInChI=1S/C28H42N2O5S/c1-6-8-10-27(31)29(15-9-17-35-7-2)21-28(32)30(20-26-22(3)14-18-36-26)16-13-23-11-12-24(33-4)25(19-23)34-5/h11-12,14,18-19H,6-10,13,15-17,20-21H2,1-5H3
InChIKeyFRNALOJYPUNYMP-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.09
Rot. Bonds17

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide (PubChem CID 5058188) has the molecular formula C28H42N2O5S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
PubChem CID5058188
Molecular FormulaC28H42N2O5S
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
SMILESCCCCC(=O)N(CCCOCC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C
InChIInChI=1S/C28H42N2O5S/c1-6-8-10-27(31)29(15-9-17-35-7-2)21-28(32)30(20-26-22(3)14-18-36-26)16-13-23-11-12-24(33-4)25(19-23)34-5/h11-12,14,18-19H,6-10,13,15-17,20-21H2,1-5H3
InChIKeyFRNALOJYPUNYMP-UHFFFAOYSA-N
XLogP5.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.09
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-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
CID 4062723
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42776554
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
CID 4218551
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4188013
4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4570684
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
CID 4120196
2-[(4-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4305070
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 4102351
2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 42776586
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
CID 5075379

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide (CID 5058188) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide is CCCCC(=O)N(CCCOCC)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide?
The InChIKey is FRNALOJYPUNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5S/c1-6-8-10-27(31)29(15-9-17-35-7-2)21-28(32)30(20-26-22(3)14-18-36-26)16-13-23-11-12-24(33-4)25(19-23)34-5/h11-12,14,18-19H,6-10,13,15-17,20-21H2,1-5H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide has a molecular weight of 518.72 g/mol, XLogP of 5.09, 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide is sourced from PubChem (CID 5058188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).