N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide

C26H34N4O3 — CID 14274286

IUPACN-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide
SMILESCCC(C)(C)c1cc(-n2nc3ccc(NC(=O)CC(C)=O)cc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C26H34N4O3/c1-8-25(4,5)17-13-19(26(6,7)9-2)24(33)22(14-17)30-28-20-11-10-18(15-21(20)29-30)27-23(32)12-16(3)31/h10-11,13-15,33H,8-9,12H2,1-7H3,(H,27,32)
InChIKeyIZCCZWUDRZMBRK-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.42
Rot. Bonds8

About N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide

N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274286) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274286
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide
SMILESCCC(C)(C)c1cc(-n2nc3ccc(NC(=O)CC(C)=O)cc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C26H34N4O3/c1-8-25(4,5)17-13-19(26(6,7)9-2)24(33)22(14-17)30-28-20-11-10-18(15-21(20)29-30)27-23(32)12-16(3)31/h10-11,13-15,33H,8-9,12H2,1-7H3,(H,27,32)
InChIKeyIZCCZWUDRZMBRK-UHFFFAOYSA-N
XLogP5.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide (CID 14274286) is N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide is CCC(C)(C)c1cc(-n2nc3ccc(NC(=O)CC(C)=O)cc3n2)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is IZCCZWUDRZMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-8-25(4,5)17-13-19(26(6,7)9-2)24(33)22(14-17)30-28-20-11-10-18(15-21(20)29-30)27-23(32)12-16(3)31/h10-11,13-15,33H,8-9,12H2,1-7H3,(H,27,32).
What are the key properties of N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide?
N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 450.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).