N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide

C19H29NO3S — CID 155152869

IUPACN-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOCCCCSc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)18(21)20-11-13-23-12-5-6-14-24-17-9-7-16(8-10-17)19(3,4)22/h7-10,22H,1,5-6,11-14H2,2-4H3,(H,20,21)
InChIKeyGPTGTUJGTSAHEP-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.50
Rot. Bonds11

About N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide

N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide (PubChem CID 155152869) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide
PubChem CID155152869
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC NameN-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOCCCCSc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)18(21)20-11-13-23-12-5-6-14-24-17-9-7-16(8-10-17)19(3,4)22/h7-10,22H,1,5-6,11-14H2,2-4H3,(H,20,21)
InChIKeyGPTGTUJGTSAHEP-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(6-methyl-5-oxohept-6-enoxy)ethyl]prop-2-enamide
CID 160653023
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate
CID 139719463
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
CID 170180850
2-(4-tert-butylphenyl)-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 86846512
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide (CID 155152869) is N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCOCCCCSc1ccc(C(C)(C)O)cc1.
What is the InChIKey of N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide?
The InChIKey is GPTGTUJGTSAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-15(2)18(21)20-11-13-23-12-5-6-14-24-17-9-7-16(8-10-17)19(3,4)22/h7-10,22H,1,5-6,11-14H2,2-4H3,(H,20,21).
What are the key properties of N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide?
N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide has a molecular weight of 351.51 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155152869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).