N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide

C27H43N5O2 — CID 19377662

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide
SMILESCCCCCCCCCCCCn1nnc(C(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H43N5O2/c1-6-7-8-9-10-11-12-13-14-15-19-32-30-26(29-31-32)25(33)27(34)28-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,28,34)
InChIKeyXDYVYYPASGNHMW-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.66
Rot. Bonds16

About N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide (PubChem CID 19377662) has the molecular formula C27H43N5O2 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide
PubChem CID19377662
Molecular FormulaC27H43N5O2
Molecular Weight469.67 g/mol
Exact Mass469.34
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide
SMILESCCCCCCCCCCCCn1nnc(C(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H43N5O2/c1-6-7-8-9-10-11-12-13-14-15-19-32-30-26(29-31-32)25(33)27(34)28-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,28,34)
InChIKeyXDYVYYPASGNHMW-UHFFFAOYSA-N
XLogP6.66
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 19377675
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide
CID 19741951
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
N-[2,6-di(propan-2-yl)phenyl]-2-(tetrazol-1-yl)acetamide
CID 8778733
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide (CID 19377662) is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide is CCCCCCCCCCCCn1nnc(C(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide?
The InChIKey is XDYVYYPASGNHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O2/c1-6-7-8-9-10-11-12-13-14-15-19-32-30-26(29-31-32)25(33)27(34)28-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,28,34).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide has a molecular weight of 469.67 g/mol, XLogP of 6.66, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 19377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).