N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide

C19H28N2O4S — CID 21336988

IUPACN-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
SMILESC#CCOc1ccc(CC(C)NC(=O)C(C)(C)NS(=C)(C)=O)cc1OC
InChIInChI=1S/C19H28N2O4S/c1-8-11-25-16-10-9-15(13-17(16)24-5)12-14(2)20-18(22)19(3,4)21-26(6,7)23/h1,9-10,13-14H,6,11-12H2,2-5,7H3,(H,20,22)(H,21,23)
InChIKeyZQJBVZJLBRBJAK-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.38
Rot. Bonds9

About N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide

N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide (PubChem CID 21336988) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
PubChem CID21336988
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
SMILESC#CCOc1ccc(CC(C)NC(=O)C(C)(C)NS(=C)(C)=O)cc1OC
InChIInChI=1S/C19H28N2O4S/c1-8-11-25-16-10-9-15(13-17(16)24-5)12-14(2)20-18(22)19(3,4)21-26(6,7)23/h1,9-10,13-14H,6,11-12H2,2-5,7H3,(H,20,22)(H,21,23)
InChIKeyZQJBVZJLBRBJAK-UHFFFAOYSA-N
XLogP1.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21336990
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507
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-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21336994
N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59301808
N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 87788117
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
N-[(4-chlorophenyl)methyl]-2-fluoro-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 23087644
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The IUPAC name of N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide (CID 21336988) is N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide.
What is the SMILES notation for N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The canonical SMILES for N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide is C#CCOc1ccc(CC(C)NC(=O)C(C)(C)NS(=C)(C)=O)cc1OC.
What is the InChIKey of N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
The InChIKey is ZQJBVZJLBRBJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-8-11-25-16-10-9-15(13-17(16)24-5)12-14(2)20-18(22)19(3,4)21-26(6,7)23/h1,9-10,13-14H,6,11-12H2,2-5,7H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide?
N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide has a molecular weight of 380.51 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide is sourced from PubChem (CID 21336988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).