N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide

C22H29NO5S — CID 99950807

IUPACN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CSc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H29NO5S/c1-6-27-19-10-8-16(12-21(19)28-7-2)15(3)23-22(24)14-29-17-9-11-18(25-4)20(13-17)26-5/h8-13,15H,6-7,14H2,1-5H3,(H,23,24)/t15-/m1/s1
InChIKeyCXIMQKIXTOISCO-OAHLLOKOSA-N
MW419.54 g/mol
LogP4.47
Rot. Bonds11

About N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide

N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide (PubChem CID 99950807) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
PubChem CID99950807
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)CSc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H29NO5S/c1-6-27-19-10-8-16(12-21(19)28-7-2)15(3)23-22(24)14-29-17-9-11-18(25-4)20(13-17)26-5/h8-13,15H,6-7,14H2,1-5H3,(H,23,24)/t15-/m1/s1
InChIKeyCXIMQKIXTOISCO-OAHLLOKOSA-N
XLogP4.47
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46415728
N-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 4841217
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 92676888
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methylphenyl)propyl]acetamide
CID 132761737
2-(4-fluorophenyl)sulfanyl-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55807913
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide
CID 119683000
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 9437337
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide (CID 99950807) is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide is CCOc1ccc([C@@H](C)NC(=O)CSc2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The InChIKey is CXIMQKIXTOISCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-6-27-19-10-8-16(12-21(19)28-7-2)15(3)23-22(24)14-29-17-9-11-18(25-4)20(13-17)26-5/h8-13,15H,6-7,14H2,1-5H3,(H,23,24)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide has a molecular weight of 419.54 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 99950807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).