N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide

C39H43ClN4O3 — CID 134382249

IUPACN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide
SMILESCc1cccc(CN2COC/C(=C\c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5C)CC4)cc3)Oc3ccccc32)c1
InChIInChI=1S/C39H43ClN4O3/c1-29-7-5-8-32(23-29)26-44-28-46-27-35(47-38-10-4-3-9-36(38)44)24-31-12-14-33(15-13-31)39(45)41-17-6-18-42-19-21-43(22-20-42)37-25-34(40)16-11-30(37)2/h3-5,7-16,23-25H,6,17-22,26-28H2,1-2H3,(H,41,45)/b35-24+
InChIKeyVYHYVNRFNIGFPK-JWHWKPFMSA-N
MW651.25 g/mol
LogP7.31
Rot. Bonds9

About N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide (PubChem CID 134382249) has the molecular formula C39H43ClN4O3 and a molecular weight of 651.25 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide
PubChem CID134382249
Molecular FormulaC39H43ClN4O3
Molecular Weight651.25 g/mol
Exact Mass650.30
IUPAC NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide
SMILESCc1cccc(CN2COC/C(=C\c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5C)CC4)cc3)Oc3ccccc32)c1
InChIInChI=1S/C39H43ClN4O3/c1-29-7-5-8-32(23-29)26-44-28-46-27-35(47-38-10-4-3-9-36(38)44)24-31-12-14-33(15-13-31)39(45)41-17-6-18-42-19-21-43(22-20-42)37-25-34(40)16-11-30(37)2/h3-5,7-16,23-25H,6,17-22,26-28H2,1-2H3,(H,41,45)/b35-24+
InChIKeyVYHYVNRFNIGFPK-JWHWKPFMSA-N
XLogP7.31
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.25
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373988
4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 92667166
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 46373724
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042302
5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide
CID 67425371
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 6047357
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799
2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3529954
4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 146242192
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
CID 4518652

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide (CID 134382249) is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide is Cc1cccc(CN2COC/C(=C\c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5C)CC4)cc3)Oc3ccccc32)c1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide?
The InChIKey is VYHYVNRFNIGFPK-JWHWKPFMSA-N. The full InChI is InChI=1S/C39H43ClN4O3/c1-29-7-5-8-32(23-29)26-44-28-46-27-35(47-38-10-4-3-9-36(38)44)24-31-12-14-33(15-13-31)39(45)41-17-6-18-42-19-21-43(22-20-42)37-25-34(40)16-11-30(37)2/h3-5,7-16,23-25H,6,17-22,26-28H2,1-2H3,(H,41,45)/b35-24+.
What are the key properties of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide?
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide has a molecular weight of 651.25 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-[(E)-[1-[(3-methylphenyl)methyl]-2H-3,6,1-benzodioxazocin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 134382249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).