2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid

C20H30N4O3 — CID 18783780

IUPAC2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid
SMILESCC(=O)N(Cc1ccc(N2CCNCC2)cc1)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H30N4O3/c1-16(25)24(19-6-10-22(11-7-19)15-20(26)27)14-17-2-4-18(5-3-17)23-12-8-21-9-13-23/h2-5,19,21H,6-15H2,1H3,(H,26,27)
InChIKeyHTCQYEFPLXOLEV-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.99
Rot. Bonds6

About 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid

2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid (PubChem CID 18783780) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid
PubChem CID18783780
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid
SMILESCC(=O)N(Cc1ccc(N2CCNCC2)cc1)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H30N4O3/c1-16(25)24(19-6-10-22(11-7-19)15-20(26)27)14-17-2-4-18(5-3-17)23-12-8-21-9-13-23/h2-5,19,21H,6-15H2,1H3,(H,26,27)
InChIKeyHTCQYEFPLXOLEV-UHFFFAOYSA-N
XLogP0.99
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid (CID 18783780) is 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid is CC(=O)N(Cc1ccc(N2CCNCC2)cc1)C1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid?
The InChIKey is HTCQYEFPLXOLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-16(25)24(19-6-10-22(11-7-19)15-20(26)27)14-17-2-4-18(5-3-17)23-12-8-21-9-13-23/h2-5,19,21H,6-15H2,1H3,(H,26,27).
What are the key properties of 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid?
2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid has a molecular weight of 374.49 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18783780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).