N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C26H34N4O3 — CID 3240827

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C26H34N4O3/c1-3-23-26(32)30(22-17-20(2)9-10-24(22)33-23)19-25(31)27-11-12-28-13-15-29(16-14-28)18-21-7-5-4-6-8-21/h4-10,17,23H,3,11-16,18-19H2,1-2H3,(H,27,31)
InChIKeyHYVQDTRXYHALFX-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3240827) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3240827
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C26H34N4O3/c1-3-23-26(32)30(22-17-20(2)9-10-24(22)33-23)19-25(31)27-11-12-28-13-15-29(16-14-28)18-21-7-5-4-6-8-21/h4-10,17,23H,3,11-16,18-19H2,1-2H3,(H,27,31)
InChIKeyHYVQDTRXYHALFX-UHFFFAOYSA-N
XLogP2.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3240827) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is HYVQDTRXYHALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-3-23-26(32)30(22-17-20(2)9-10-24(22)33-23)19-25(31)27-11-12-28-13-15-29(16-14-28)18-21-7-5-4-6-8-21/h4-10,17,23H,3,11-16,18-19H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 450.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3240827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).