5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide

C25H28N2O5S — CID 171910793

IUPAC5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)Nc2ccc(SC)cc2)c(OC)c1OC
InChIInChI=1S/C25H28N2O5S/c1-29-22-20(25(28)27-17-7-11-19(33-4)12-8-17)15-21(23(30-2)24(22)31-3)32-18-9-5-16(6-10-18)13-14-26/h5-12,15H,13-14,26H2,1-4H3,(H,27,28)
InChIKeyCDCMDFPUJUOXIH-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.98
Rot. Bonds10

About 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide

5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide (PubChem CID 171910793) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
PubChem CID171910793
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)Nc2ccc(SC)cc2)c(OC)c1OC
InChIInChI=1S/C25H28N2O5S/c1-29-22-20(25(28)27-17-7-11-19(33-4)12-8-17)15-21(23(30-2)24(22)31-3)32-18-9-5-16(6-10-18)13-14-26/h5-12,15H,13-14,26H2,1-4H3,(H,27,28)
InChIKeyCDCMDFPUJUOXIH-UHFFFAOYSA-N
XLogP4.98
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-aminoethyl)phenoxy]-N-(3-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 171910011
5-[4-(2-aminoethyl)phenoxy]-N-(2,4-difluorophenyl)-2,3,4-trimethoxybenzamide
CID 171908519
5-[4-(2-aminoethyl)phenoxy]-N-[(4-chlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 171386506
5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
CID 171910548
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 171386529
5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
CID 172674388
2-[4-(4-methylsulfanylphenoxy)phenyl]ethanamine
CID 63801985
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 171386046
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
N-(4-butylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 3515829

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide (CID 171910793) is 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)Nc2ccc(SC)cc2)c(OC)c1OC.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide?
The InChIKey is CDCMDFPUJUOXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-29-22-20(25(28)27-17-7-11-19(33-4)12-8-17)15-21(23(30-2)24(22)31-3)32-18-9-5-16(6-10-18)13-14-26/h5-12,15H,13-14,26H2,1-4H3,(H,27,28).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide?
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide has a molecular weight of 468.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 171910793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).