N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C25H32N4O4 — CID 5307203

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)CC3Oc4ccc(C)cc4NC3=O)CC2)cc1
InChIInChI=1S/C25H32N4O4/c1-18-4-9-22-21(16-18)27-25(31)23(33-22)17-24(30)26-10-3-11-28-12-14-29(15-13-28)19-5-7-20(32-2)8-6-19/h4-9,16,23H,3,10-15,17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyUCPDQVHZUMDRPQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.42
Rot. Bonds8

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 5307203) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID5307203
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)CC3Oc4ccc(C)cc4NC3=O)CC2)cc1
InChIInChI=1S/C25H32N4O4/c1-18-4-9-22-21(16-18)27-25(31)23(33-22)17-24(30)26-10-3-11-28-12-14-29(15-13-28)19-5-7-20(32-2)8-6-19/h4-9,16,23H,3,10-15,17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyUCPDQVHZUMDRPQ-UHFFFAOYSA-N
XLogP2.42
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 5307203) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is COc1ccc(N2CCN(CCCNC(=O)CC3Oc4ccc(C)cc4NC3=O)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is UCPDQVHZUMDRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-18-4-9-22-21(16-18)27-25(31)23(33-22)17-24(30)26-10-3-11-28-12-14-29(15-13-28)19-5-7-20(32-2)8-6-19/h4-9,16,23H,3,10-15,17H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 5307203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).