N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide

C13H20N2O3 — CID 67816039

IUPACN-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1C=CC=CC1(NC(C)=O)OC(C)C
InChIInChI=1S/C13H20N2O3/c1-9(2)18-13(15-11(4)17)8-6-5-7-12(13)14-10(3)16/h5-9,12H,1-4H3,(H,14,16)(H,15,17)
InChIKeyQZWQISWRLYHUQZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.87
Rot. Bonds4

About N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide

N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 67816039) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide
PubChem CID67816039
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1C=CC=CC1(NC(C)=O)OC(C)C
InChIInChI=1S/C13H20N2O3/c1-9(2)18-13(15-11(4)17)8-6-5-7-12(13)14-10(3)16/h5-9,12H,1-4H3,(H,14,16)(H,15,17)
InChIKeyQZWQISWRLYHUQZ-UHFFFAOYSA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide (CID 67816039) is N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide is CC(=O)NC1C=CC=CC1(NC(C)=O)OC(C)C.
What is the InChIKey of N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is QZWQISWRLYHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)18-13(15-11(4)17)8-6-5-7-12(13)14-10(3)16/h5-9,12H,1-4H3,(H,14,16)(H,15,17).
What are the key properties of N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide?
N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 252.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 67816039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).