N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide

C30H53NOS — CID 19002325

IUPACN-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
SMILESCCCCCCCCCCCCCCSCCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H53NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-33-24-19-22-29(32)31-30-27(25(2)3)20-18-21-28(30)26(4)5/h18,20-21,25-26H,6-17,19,22-24H2,1-5H3,(H,31,32)
InChIKeyWBIXJEZFOKYEJV-UHFFFAOYSA-N
MW475.83 g/mol
LogP10.09
Rot. Bonds20

About N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide

N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide (PubChem CID 19002325) has the molecular formula C30H53NOS and a molecular weight of 475.83 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
PubChem CID19002325
Molecular FormulaC30H53NOS
Molecular Weight475.83 g/mol
Exact Mass475.38
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
SMILESCCCCCCCCCCCCCCSCCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H53NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-33-24-19-22-29(32)31-30-27(25(2)3)20-18-21-28(30)26(4)5/h18,20-21,25-26H,6-17,19,22-24H2,1-5H3,(H,31,32)
InChIKeyWBIXJEZFOKYEJV-UHFFFAOYSA-N
XLogP10.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
6-amino-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633579
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 96695118
N-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]butanamide
CID 113000635
N-[2,6-di(propan-2-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 109011721
4-hydroxy-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 79019177
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide (CID 19002325) is N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide is CCCCCCCCCCCCCCSCCCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide?
The InChIKey is WBIXJEZFOKYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-33-24-19-22-29(32)31-30-27(25(2)3)20-18-21-28(30)26(4)5/h18,20-21,25-26H,6-17,19,22-24H2,1-5H3,(H,31,32).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide?
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide has a molecular weight of 475.83 g/mol, XLogP of 10.09, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide is sourced from PubChem (CID 19002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).