2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid

C19H28N2O4 — CID 71606430

IUPAC2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
SMILESCCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O
InChIInChI=1S/C19H28N2O4/c1-3-4-9-17(15-7-5-6-8-16(15)19(23)24)25-18(22)14-21-12-10-20(2)11-13-21/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyRTYRCZGJXXMOHU-KRWDZBQOSA-N
MW348.44 g/mol
LogP2.41
Rot. Bonds8

About 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid

2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid (PubChem CID 71606430) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
PubChem CID71606430
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
SMILESCCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O
InChIInChI=1S/C19H28N2O4/c1-3-4-9-17(15-7-5-6-8-16(15)19(23)24)25-18(22)14-21-12-10-20(2)11-13-21/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyRTYRCZGJXXMOHU-KRWDZBQOSA-N
XLogP2.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid?
The IUPAC name of 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid (CID 71606430) is 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid is CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid?
The InChIKey is RTYRCZGJXXMOHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-4-9-17(15-7-5-6-8-16(15)19(23)24)25-18(22)14-21-12-10-20(2)11-13-21/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid?
2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid is sourced from PubChem (CID 71606430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).