4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C32H34FN5O — CID 92851150

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C32H34FN5O/c1-24-20-29(25(2)38(24)31-11-7-6-10-30(31)33)21-34-35-32(39)28-14-12-27(13-15-28)23-37-18-16-36(17-19-37)22-26-8-4-3-5-9-26/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,35,39)/b34-21-
InChIKeyICLHCUMKQHKKEJ-ZXSNDDASSA-N
MW523.66 g/mol
LogP5.31
Rot. Bonds8

About 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 92851150) has the molecular formula C32H34FN5O and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID92851150
Molecular FormulaC32H34FN5O
Molecular Weight523.66 g/mol
Exact Mass523.27
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C32H34FN5O/c1-24-20-29(25(2)38(24)31-11-7-6-10-30(31)33)21-34-35-32(39)28-14-12-27(13-15-28)23-37-18-16-36(17-19-37)22-26-8-4-3-5-9-26/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,35,39)/b34-21-
InChIKeyICLHCUMKQHKKEJ-ZXSNDDASSA-N
XLogP5.31
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 98058688
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 98058689
N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 5094627
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 6176812
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3128323
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 3750438
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 92851150) is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccccc1F.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is ICLHCUMKQHKKEJ-ZXSNDDASSA-N. The full InChI is InChI=1S/C32H34FN5O/c1-24-20-29(25(2)38(24)31-11-7-6-10-30(31)33)21-34-35-32(39)28-14-12-27(13-15-28)23-37-18-16-36(17-19-37)22-26-8-4-3-5-9-26/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,35,39)/b34-21-.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 523.66 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 92851150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).