3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid

C15H22F3N3O4 — CID 70584959

IUPAC3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)C1=CC(NC(=O)C(C)N)CC=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-3-7-15-13(18)10-5-4-6-11(8-10)16-12(17)9(2)14;3-2(4,5)1(6)7/h4-5,8-9,11H,3,6-7,14H2,1-2H3,(H,15,18)(H,16,17);(H,6,7)
InChIKeyPUEHVVJUQUTJID-UHFFFAOYSA-N
MW365.35 g/mol
LogP0.86
Rot. Bonds5

About 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid

3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70584959) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70584959
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC Name3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)C1=CC(NC(=O)C(C)N)CC=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-3-7-15-13(18)10-5-4-6-11(8-10)16-12(17)9(2)14;3-2(4,5)1(6)7/h4-5,8-9,11H,3,6-7,14H2,1-2H3,(H,15,18)(H,16,17);(H,6,7)
InChIKeyPUEHVVJUQUTJID-UHFFFAOYSA-N
XLogP0.86
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid (CID 70584959) is 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)C1=CC(NC(=O)C(C)N)CC=C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PUEHVVJUQUTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.C2HF3O2/c1-3-7-15-13(18)10-5-4-6-11(8-10)16-12(17)9(2)14;3-2(4,5)1(6)7/h4-5,8-9,11H,3,6-7,14H2,1-2H3,(H,15,18)(H,16,17);(H,6,7).
What are the key properties of 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid?
3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 365.35 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70584959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).