N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide

C20H31NO2S — CID 142360276

IUPACN-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide
SMILESC=CCN(CCCCCC(C)c1cccc(OCCS)c1)C(C)=O
InChIInChI=1S/C20H31NO2S/c1-4-12-21(18(3)22)13-7-5-6-9-17(2)19-10-8-11-20(16-19)23-14-15-24/h4,8,10-11,16-17,24H,1,5-7,9,12-15H2,2-3H3
InChIKeyBHMSLTRIJGSHDZ-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.69
Rot. Bonds12

About N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide

N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide (PubChem CID 142360276) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide.

Molecular Properties

Compound NameN-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide
PubChem CID142360276
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC NameN-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide
SMILESC=CCN(CCCCCC(C)c1cccc(OCCS)c1)C(C)=O
InChIInChI=1S/C20H31NO2S/c1-4-12-21(18(3)22)13-7-5-6-9-17(2)19-10-8-11-20(16-19)23-14-15-24/h4,8,10-11,16-17,24H,1,5-7,9,12-15H2,2-3H3
InChIKeyBHMSLTRIJGSHDZ-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenoxy)propyl]-N-prop-2-enylacetamide
CID 84571935
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
N-[2-(4-tert-butylphenoxy)ethyl]-N-prop-2-enylacetamide
CID 84571474
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
4-(3-methylphenoxy)-N,N-bis(prop-2-enyl)butan-1-amine
CID 2267298
3-[6-[methyl(prop-2-enyl)amino]hexoxy]aniline
CID 140979271
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
2-hydroxy-2-(3-prop-2-enoxyphenyl)acetic acid
CID 22346232
2-(3-prop-2-enoxyphenyl)propanoic acid
CID 156638364
N-ethyl-4-phenoxy-N-prop-2-enylbutanamide
CID 84558793

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide?
The IUPAC name of N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide (CID 142360276) is N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide.
What is the SMILES notation for N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide?
The canonical SMILES for N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide is C=CCN(CCCCCC(C)c1cccc(OCCS)c1)C(C)=O.
What is the InChIKey of N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide?
The InChIKey is BHMSLTRIJGSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-4-12-21(18(3)22)13-7-5-6-9-17(2)19-10-8-11-20(16-19)23-14-15-24/h4,8,10-11,16-17,24H,1,5-7,9,12-15H2,2-3H3.
What are the key properties of N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide?
N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide has a molecular weight of 349.54 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-[6-[3-(2-sulfanylethoxy)phenyl]heptyl]acetamide is sourced from PubChem (CID 142360276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).