4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde

C28H38N4O2 — CID 135269722

IUPAC4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
SMILESCC(=O)N1CCN(Cc2ccc(CN3C(C)CN(Cc4ccc(C=O)cc4)CC3C)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-22-16-30(19-26-8-10-28(21-33)11-9-26)17-23(2)32(22)20-27-6-4-25(5-7-27)18-29-12-14-31(15-13-29)24(3)34/h4-11,21-23H,12-20H2,1-3H3
InChIKeyBFRSSCVYYBPBCH-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.26
Rot. Bonds7

About 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde

4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde (PubChem CID 135269722) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
PubChem CID135269722
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
SMILESCC(=O)N1CCN(Cc2ccc(CN3C(C)CN(Cc4ccc(C=O)cc4)CC3C)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-22-16-30(19-26-8-10-28(21-33)11-9-26)17-23(2)32(22)20-27-6-4-25(5-7-27)18-29-12-14-31(15-13-29)24(3)34/h4-11,21-23H,12-20H2,1-3H3
InChIKeyBFRSSCVYYBPBCH-UHFFFAOYSA-N
XLogP3.26
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde 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-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118367521
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde (CID 135269722) is 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde is CC(=O)N1CCN(Cc2ccc(CN3C(C)CN(Cc4ccc(C=O)cc4)CC3C)cc2)CC1.
What is the InChIKey of 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde?
The InChIKey is BFRSSCVYYBPBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-22-16-30(19-26-8-10-28(21-33)11-9-26)17-23(2)32(22)20-27-6-4-25(5-7-27)18-29-12-14-31(15-13-29)24(3)34/h4-11,21-23H,12-20H2,1-3H3.
What are the key properties of 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde?
4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde has a molecular weight of 462.64 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 135269722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).