4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C25H34N4O — CID 53278710

IUPAC4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)CC1
InChIInChI=1S/C25H34N4O/c1-27-16-18-29(19-17-27)24-12-10-23(11-13-24)26-25(30)22-8-6-21(7-9-22)20-28-14-4-2-3-5-15-28/h6-13H,2-5,14-20H2,1H3,(H,26,30)
InChIKeyMZEIAUZHITWIRZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.07
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 53278710) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID53278710
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)CC1
InChIInChI=1S/C25H34N4O/c1-27-16-18-29(19-17-27)24-12-10-23(11-13-24)26-25(30)22-8-6-21(7-9-22)20-28-14-4-2-3-5-15-28/h6-13H,2-5,14-20H2,1H3,(H,26,30)
InChIKeyMZEIAUZHITWIRZ-UHFFFAOYSA-N
XLogP4.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 53278710) is 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is MZEIAUZHITWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-27-16-18-29(19-17-27)24-12-10-23(11-13-24)26-25(30)22-8-6-21(7-9-22)20-28-14-4-2-3-5-15-28/h6-13H,2-5,14-20H2,1H3,(H,26,30).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 406.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 53278710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).