N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide

C31H29Cl2NO3S — CID 42701741

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CN(CCc2ccc(Cl)cc2Cl)C(=O)CSc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H29Cl2NO3S/c1-36-29-15-12-24(18-30(29)37-21-23-8-4-2-5-9-23)20-34(17-16-25-13-14-26(32)19-28(25)33)31(35)22-38-27-10-6-3-7-11-27/h2-15,18-19H,16-17,20-22H2,1H3
InChIKeyXGJXISLNIRVKJB-UHFFFAOYSA-N
MW566.55 g/mol
LogP7.94
Rot. Bonds12

About N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide

N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide (PubChem CID 42701741) has the molecular formula C31H29Cl2NO3S and a molecular weight of 566.55 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
PubChem CID42701741
Molecular FormulaC31H29Cl2NO3S
Molecular Weight566.55 g/mol
Exact Mass565.12
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CN(CCc2ccc(Cl)cc2Cl)C(=O)CSc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H29Cl2NO3S/c1-36-29-15-12-24(18-30(29)37-21-23-8-4-2-5-9-23)20-34(17-16-25-13-14-26(32)19-28(25)33)31(35)22-38-27-10-6-3-7-11-27/h2-15,18-19H,16-17,20-22H2,1H3
InChIKeyXGJXISLNIRVKJB-UHFFFAOYSA-N
XLogP7.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42701738
ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
CID 42709217
2-(2,4-dichlorophenyl)ethyl-[(4-methoxy-3-phenylmethoxyphenyl)methyl]azanium
CID 7418975
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 42709219
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
(2,4-dichlorophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186183
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 3487905
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 42709089
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide (CID 42701741) is N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide is COc1ccc(CN(CCc2ccc(Cl)cc2Cl)C(=O)CSc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is XGJXISLNIRVKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2NO3S/c1-36-29-15-12-24(18-30(29)37-21-23-8-4-2-5-9-23)20-34(17-16-25-13-14-26(32)19-28(25)33)31(35)22-38-27-10-6-3-7-11-27/h2-15,18-19H,16-17,20-22H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 566.55 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 42701741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).