2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide

C13H21NO2 — CID 173184253

IUPAC2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)CC1=CCCC(OC)=C1
InChIInChI=1S/C13H21NO2/c1-4-8-14(2)13(15)10-11-6-5-7-12(9-11)16-3/h6,9H,4-5,7-8,10H2,1-3H3
InChIKeyNJQBUMZXWUKEDJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.50
Rot. Bonds5

About 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide

2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide (PubChem CID 173184253) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide.

Molecular Properties

Compound Name2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide
PubChem CID173184253
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)CC1=CCCC(OC)=C1
InChIInChI=1S/C13H21NO2/c1-4-8-14(2)13(15)10-11-6-5-7-12(9-11)16-3/h6,9H,4-5,7-8,10H2,1-3H3
InChIKeyNJQBUMZXWUKEDJ-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide?
The IUPAC name of 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide (CID 173184253) is 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide.
What is the SMILES notation for 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide?
The canonical SMILES for 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide is CCCN(C)C(=O)CC1=CCCC(OC)=C1.
What is the InChIKey of 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide?
The InChIKey is NJQBUMZXWUKEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-8-14(2)13(15)10-11-6-5-7-12(9-11)16-3/h6,9H,4-5,7-8,10H2,1-3H3.
What are the key properties of 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide?
2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide has a molecular weight of 223.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycyclohexa-1,5-dien-1-yl)-N-methyl-N-propylacetamide is sourced from PubChem (CID 173184253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).