N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide

C21H28N4O3 — CID 108541737

IUPACN-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)c2cnccn2)cc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)16-6-8-17(9-7-16)28-14-4-5-19(26)24-12-13-25-20(27)18-15-22-10-11-23-18/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVXJSKNDMKUCZSA-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.48
Rot. Bonds9

About N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide

N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide (PubChem CID 108541737) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
PubChem CID108541737
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)c2cnccn2)cc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)16-6-8-17(9-7-16)28-14-4-5-19(26)24-12-13-25-20(27)18-15-22-10-11-23-18/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVXJSKNDMKUCZSA-UHFFFAOYSA-N
XLogP2.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide (CID 108541737) is N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide is CC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)c2cnccn2)cc1.
What is the InChIKey of N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide?
The InChIKey is VXJSKNDMKUCZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)16-6-8-17(9-7-16)28-14-4-5-19(26)24-12-13-25-20(27)18-15-22-10-11-23-18/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide?
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 108541737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).