2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid

C19H28N4O4 — CID 46363177

IUPAC2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(NC(=O)CC)cc2C(=O)O)CC1
InChIInChI=1S/C19H28N4O4/c1-3-7-20-18(25)13-22-8-10-23(11-9-22)16-6-5-14(21-17(24)4-2)12-15(16)19(26)27/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyJGKJDMVLQFYCHJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.38
Rot. Bonds8

About 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid

2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 46363177) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID46363177
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(NC(=O)CC)cc2C(=O)O)CC1
InChIInChI=1S/C19H28N4O4/c1-3-7-20-18(25)13-22-8-10-23(11-9-22)16-6-5-14(21-17(24)4-2)12-15(16)19(26)27/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)
InChIKeyJGKJDMVLQFYCHJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363044
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766240
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
N-[3-amino-4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 91676100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid (CID 46363177) is 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid is CCCNC(=O)CN1CCN(c2ccc(NC(=O)CC)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is JGKJDMVLQFYCHJ-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(21-17(24)4-2)12-15(16)19(26)27/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 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid?
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(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 2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 46363177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).