4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid

C21H26N4O3 — CID 171511071

IUPAC4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid
SMILESCNN(C)Cc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1C=O
InChIInChI=1S/C21H26N4O3/c1-22-23(2)14-18-13-20(8-5-17(18)15-26)25-11-9-24(10-12-25)19-6-3-16(4-7-19)21(27)28/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyLABYFBDUVHIBSE-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.09
Rot. Bonds7

About 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid

4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid (PubChem CID 171511071) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid
PubChem CID171511071
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid
SMILESCNN(C)Cc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1C=O
InChIInChI=1S/C21H26N4O3/c1-22-23(2)14-18-13-20(8-5-17(18)15-26)25-11-9-24(10-12-25)19-6-3-16(4-7-19)21(27)28/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyLABYFBDUVHIBSE-UHFFFAOYSA-N
XLogP2.09
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]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

4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
CID 169026768
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[[2-formyl-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154670775
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
CID 66975271

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid (CID 171511071) is 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid is CNN(C)Cc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1C=O.
What is the InChIKey of 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid?
The InChIKey is LABYFBDUVHIBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-23(2)14-18-13-20(8-5-17(18)15-26)25-11-9-24(10-12-25)19-6-3-16(4-7-19)21(27)28/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid?
4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 171511071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).