N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H36N2O5S — CID 4616642

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)CC(C)C
InChIInChI=1S/C25H36N2O5S/c1-18(2)14-27(25(29)17-30-4)16-24(28)26(15-23-19(3)10-12-33-23)11-9-20-7-8-21(31-5)22(13-20)32-6/h7-8,10,12-13,18H,9,11,14-17H2,1-6H3
InChIKeyRJZGJZRMUHHOKF-UHFFFAOYSA-N
MW476.64 g/mol
LogP3.78
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4616642) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4616642
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)CC(C)C
InChIInChI=1S/C25H36N2O5S/c1-18(2)14-27(25(29)17-30-4)16-24(28)26(15-23-19(3)10-12-33-23)11-9-20-7-8-21(31-5)22(13-20)32-6/h7-8,10,12-13,18H,9,11,14-17H2,1-6H3
InChIKeyRJZGJZRMUHHOKF-UHFFFAOYSA-N
XLogP3.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 3301127
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]-3,3-dimethyl-N-propylbutanamide
CID 4188013
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42776554
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-(2-methoxyethyl)-4-pentylbenzamide
CID 4218551
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
CID 4062723
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
CID 4120196
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
CID 5058188
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4144561
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4048271

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4616642) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)CC(C)C.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RJZGJZRMUHHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-18(2)14-27(25(29)17-30-4)16-24(28)26(15-23-19(3)10-12-33-23)11-9-20-7-8-21(31-5)22(13-20)32-6/h7-8,10,12-13,18H,9,11,14-17H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 476.64 g/mol, XLogP of 3.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).