4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid

C19H28N4O4 — CID 20930232

IUPAC4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)CC)CC1
InChIInChI=1S/C19H28N4O4/c1-3-7-20-18(25)13-22-8-10-23(11-9-22)16-6-5-14(19(26)27)12-15(16)21-17(24)4-2/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyWTYAAFJIULMENV-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.38
Rot. Bonds8

About 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid

4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid (PubChem CID 20930232) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
PubChem CID20930232
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)CC)CC1
InChIInChI=1S/C19H28N4O4/c1-3-7-20-18(25)13-22-8-10-23(11-9-22)16-6-5-14(19(26)27)12-15(16)21-17(24)4-2/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyWTYAAFJIULMENV-UHFFFAOYSA-N
XLogP1.38
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid (CID 20930232) is 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid is CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)CC)CC1.
What is the InChIKey of 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The InChIKey is WTYAAFJIULMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-3-7-20-18(25)13-22-8-10-23(11-9-22)16-6-5-14(19(26)27)12-15(16)21-17(24)4-2/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27).
What are the key properties of 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid?
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 20930232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).