N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide

C25H29N3O3 — CID 46840760

IUPACN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide
SMILESCOc1c(CCc2ccc(NC(C)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H29N3O3/c1-16(29)28-20-10-7-17(8-11-20)6-9-18-14-19(22-24(30)27-13-12-26-22)15-21(23(18)31-5)25(2,3)4/h7-8,10-15H,6,9H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyZVXQZAGRRXCDHP-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.49
Rot. Bonds6

About N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide (PubChem CID 46840760) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide
PubChem CID46840760
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide
SMILESCOc1c(CCc2ccc(NC(C)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H29N3O3/c1-16(29)28-20-10-7-17(8-11-20)6-9-18-14-19(22-24(30)27-13-12-26-22)15-21(23(18)31-5)25(2,3)4/h7-8,10-15H,6,9H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyZVXQZAGRRXCDHP-UHFFFAOYSA-N
XLogP4.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 46840759
N-[4-[2-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 123751692
N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
CID 170985002
[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 136648087
2-(4-acetamidophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115620125
N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 46841025
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide
CID 67069968
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4884121
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
methyl 2-[2-(4-acetamidophenyl)ethylamino]acetate
CID 165487144
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 109010044

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide (CID 46840760) is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide is COc1c(CCc2ccc(NC(C)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide?
The InChIKey is ZVXQZAGRRXCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(29)28-20-10-7-17(8-11-20)6-9-18-14-19(22-24(30)27-13-12-26-22)15-21(23(18)31-5)25(2,3)4/h7-8,10-15H,6,9H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide?
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide is sourced from PubChem (CID 46840760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).