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

C18H26N4O4 — CID 20930248

IUPAC3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(C)=O)CC1
InChIInChI=1S/C18H26N4O4/c1-3-6-19-17(24)12-21-7-9-22(10-8-21)16-5-4-14(18(25)26)11-15(16)20-13(2)23/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)
InChIKeyUDNPLDXGBVNGQM-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.99
Rot. Bonds7

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

3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 20930248) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID20930248
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(C)=O)CC1
InChIInChI=1S/C18H26N4O4/c1-3-6-19-17(24)12-21-7-9-22(10-8-21)16-5-4-14(18(25)26)11-15(16)20-13(2)23/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)
InChIKeyUDNPLDXGBVNGQM-UHFFFAOYSA-N
XLogP0.99
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054234
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (CID 20930248) is 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(C)=O)CC1.
What is the InChIKey of 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is UDNPLDXGBVNGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-3-6-19-17(24)12-21-7-9-22(10-8-21)16-5-4-14(18(25)26)11-15(16)20-13(2)23/h4-5,11H,3,6-10,12H2,1-2H3,(H,19,24)(H,20,23)(H,25,26).
What are the key properties of 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 20930248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).