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

C26H34N4O4 — CID 20968171

IUPAC2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C26H34N4O4/c1-3-23-26(32)30(22-7-4-5-8-24(22)34-23)19-25(31)27-13-6-14-28-15-17-29(18-16-28)20-9-11-21(33-2)12-10-20/h4-5,7-12,23H,3,6,13-19H2,1-2H3,(H,27,31)
InChIKeyOGFCHRKLPOJZSA-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.53
Rot. Bonds9

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

2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 20968171) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
PubChem CID20968171
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C26H34N4O4/c1-3-23-26(32)30(22-7-4-5-8-24(22)34-23)19-25(31)27-13-6-14-28-15-17-29(18-16-28)20-9-11-21(33-2)12-10-20/h4-5,7-12,23H,3,6,13-19H2,1-2H3,(H,27,31)
InChIKeyOGFCHRKLPOJZSA-UHFFFAOYSA-N
XLogP2.53
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
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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Related Compounds

3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
Rwj-69736
CID 9866614
Acetamide, N-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55421
Rwj-38063
CID 9887378
Rwj-68157
CID 9888164
2-(4-methylpiperazino)-N-(2-phenoxyphenyl)acetamide
CID 2813152
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
4H-Benzo[1,4]oxazin-3-one, 4-(2-morpholin-4-yl-2-oxoethyl)-
CID 758044
N-(2-Ethoxy-phenyl)-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
CID 655207
2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(2-propoxyphenyl)acetamide
CID 2838665
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
Paraxazone
CID 3047812

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide (CID 20968171) is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide is CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1=O.
What is the InChIKey of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide?
The InChIKey is OGFCHRKLPOJZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-3-23-26(32)30(22-7-4-5-8-24(22)34-23)19-25(31)27-13-6-14-28-15-17-29(18-16-28)20-9-11-21(33-2)12-10-20/h4-5,7-12,23H,3,6,13-19H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide?
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 466.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 20968171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).