N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide

C12H18N2O2 — CID 134219545

IUPACN-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1C=CC(NC(C)=O)=CC1C
InChIInChI=1S/C12H18N2O2/c1-8-6-12(14-10(3)16)5-4-11(8)7-13-9(2)15/h4-6,8,11H,7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyVUVADYDZRORTLZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.96
Rot. Bonds3

About N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide

N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide (PubChem CID 134219545) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide
PubChem CID134219545
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1C=CC(NC(C)=O)=CC1C
InChIInChI=1S/C12H18N2O2/c1-8-6-12(14-10(3)16)5-4-11(8)7-13-9(2)15/h4-6,8,11H,7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyVUVADYDZRORTLZ-UHFFFAOYSA-N
XLogP0.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide?
The IUPAC name of N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide (CID 134219545) is N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide?
The canonical SMILES for N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide is CC(=O)NCC1C=CC(NC(C)=O)=CC1C.
What is the InChIKey of N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide?
The InChIKey is VUVADYDZRORTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-6-12(14-10(3)16)5-4-11(8)7-13-9(2)15/h4-6,8,11H,7H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide?
N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide has a molecular weight of 222.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamido-6-methylcyclohexa-2,4-dien-1-yl)methyl]acetamide is sourced from PubChem (CID 134219545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).