N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide

C19H30N2O4S — CID 21336994

IUPACN-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
SMILESC=C(C)COc1ccc(CCNC(=O)C(C)(C)NS(=C)(C)=O)cc1OC
InChIInChI=1S/C19H30N2O4S/c1-14(2)13-25-16-9-8-15(12-17(16)24-5)10-11-20-18(22)19(3,4)21-26(6,7)23/h8-9,12H,1,6,10-11,13H2,2-5,7H3,(H,20,22)(H,21,23)
InChIKeyLJXCAPNTGNPTQX-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.94
Rot. Bonds10

About N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide

N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide (PubChem CID 21336994) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide.

Molecular Properties

Compound NameN-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
PubChem CID21336994
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC NameN-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
SMILESC=C(C)COc1ccc(CCNC(=O)C(C)(C)NS(=C)(C)=O)cc1OC
InChIInChI=1S/C19H30N2O4S/c1-14(2)13-25-16-9-8-15(12-17(16)24-5)10-11-20-18(22)19(3,4)21-26(6,7)23/h8-9,12H,1,6,10-11,13H2,2-5,7H3,(H,20,22)(H,21,23)
InChIKeyLJXCAPNTGNPTQX-UHFFFAOYSA-N
XLogP1.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21337013
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21336988
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide
CID 67569348
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
CID 21478970
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The IUPAC name of N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide (CID 21336994) is N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide.
What is the SMILES notation for N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The canonical SMILES for N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide is C=C(C)COc1ccc(CCNC(=O)C(C)(C)NS(=C)(C)=O)cc1OC.
What is the InChIKey of N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The InChIKey is LJXCAPNTGNPTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-14(2)13-25-16-9-8-15(12-17(16)24-5)10-11-20-18(22)19(3,4)21-26(6,7)23/h8-9,12H,1,6,10-11,13H2,2-5,7H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide has a molecular weight of 382.53 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide is sourced from PubChem (CID 21336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).