N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide

C13H20N2O — CID 89209364

IUPACN-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide
SMILESC=CC1=C(N(CCC)C(C)=O)C=CC(N)C1
InChIInChI=1S/C13H20N2O/c1-4-8-15(10(3)16)13-7-6-12(14)9-11(13)5-2/h5-7,12H,2,4,8-9,14H2,1,3H3
InChIKeyBEUSGOLFKXGFLO-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.97
Rot. Bonds4

About N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide

N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide (PubChem CID 89209364) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide.

Molecular Properties

Compound NameN-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide
PubChem CID89209364
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide
SMILESC=CC1=C(N(CCC)C(C)=O)C=CC(N)C1
InChIInChI=1S/C13H20N2O/c1-4-8-15(10(3)16)13-7-6-12(14)9-11(13)5-2/h5-7,12H,2,4,8-9,14H2,1,3H3
InChIKeyBEUSGOLFKXGFLO-UHFFFAOYSA-N
XLogP1.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide?
The IUPAC name of N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide (CID 89209364) is N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide.
What is the SMILES notation for N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide?
The canonical SMILES for N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide is C=CC1=C(N(CCC)C(C)=O)C=CC(N)C1.
What is the InChIKey of N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide?
The InChIKey is BEUSGOLFKXGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-8-15(10(3)16)13-7-6-12(14)9-11(13)5-2/h5-7,12H,2,4,8-9,14H2,1,3H3.
What are the key properties of N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide?
N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide has a molecular weight of 220.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-ethenylcyclohexa-1,5-dien-1-yl)-N-propylacetamide is sourced from PubChem (CID 89209364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).