2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C22H26N4O4 — CID 50782397

IUPAC2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C22H26N4O4/c1-16(27)24-20-8-7-18(13-19(20)22(29)30)26-11-9-25(10-12-26)15-21(28)23-14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,27)(H,29,30)
InChIKeyPGHXYUGIZVDQMB-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.78
Rot. Bonds7

About 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50782397) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50782397
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C22H26N4O4/c1-16(27)24-20-8-7-18(13-19(20)22(29)30)26-11-9-25(10-12-26)15-21(28)23-14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,27)(H,29,30)
InChIKeyPGHXYUGIZVDQMB-UHFFFAOYSA-N
XLogP1.78
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
2-[(4-methylbenzoyl)amino]-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50781900
N-benzyl-2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 46614142
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50782266
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50780998
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
N-(2-acetamidoethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 36845543
N-benzyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109018781
N-benzyl-2-[4-(6-cyano-3-pyridinyl)piperazin-1-yl]acetamide
CID 133369980
N-benzyl-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetamide
CID 51323012

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50782397) is 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is CC(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is PGHXYUGIZVDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-16(27)24-20-8-7-18(13-19(20)22(29)30)26-11-9-25(10-12-26)15-21(28)23-14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,27)(H,29,30).
What are the key properties of 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).