2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid

C21H24N4O4 — CID 18663291

IUPAC2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid
SMILESCC(=O)N(CC(=O)O)c1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H24N4O4/c1-15(26)25(14-20(27)28)19-8-4-17(5-9-19)23-21(29)16-2-6-18(7-3-16)24-12-10-22-11-13-24/h2-9,22H,10-14H2,1H3,(H,23,29)(H,27,28)
InChIKeyNWDCYDQRJBPPLZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.79
Rot. Bonds6

About 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid

2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid (PubChem CID 18663291) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid
PubChem CID18663291
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid
SMILESCC(=O)N(CC(=O)O)c1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H24N4O4/c1-15(26)25(14-20(27)28)19-8-4-17(5-9-19)23-21(29)16-2-6-18(7-3-16)24-12-10-22-11-13-24/h2-9,22H,10-14H2,1H3,(H,23,29)(H,27,28)
InChIKeyNWDCYDQRJBPPLZ-UHFFFAOYSA-N
XLogP1.79
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid?
The IUPAC name of 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid (CID 18663291) is 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid.
What is the SMILES notation for 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid?
The canonical SMILES for 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid is CC(=O)N(CC(=O)O)c1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid?
The InChIKey is NWDCYDQRJBPPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(26)25(14-20(27)28)19-8-4-17(5-9-19)23-21(29)16-2-6-18(7-3-16)24-12-10-22-11-13-24/h2-9,22H,10-14H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid?
2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid has a molecular weight of 396.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-[(4-piperazin-1-ylbenzoyl)amino]anilino]acetic acid is sourced from PubChem (CID 18663291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).