6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one

C23H29N3O4 — CID 126557618

IUPAC6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIInChI=1S/C23H29N3O4/c1-28-19-6-4-5-18(15-19)26-12-10-25(11-13-26)9-2-3-14-29-20-7-8-22-21(16-20)24-23(27)17-30-22/h4-8,15-16H,2-3,9-14,17H2,1H3,(H,24,27)
InChIKeyIGJZTKUEPQZVKR-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.01
Rot. Bonds8

About 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one

6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 126557618) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
PubChem CID126557618
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIInChI=1S/C23H29N3O4/c1-28-19-6-4-5-18(15-19)26-12-10-25(11-13-26)9-2-3-14-29-20-7-8-22-21(16-20)24-23(27)17-30-22/h4-8,15-16H,2-3,9-14,17H2,1H3,(H,24,27)
InChIKeyIGJZTKUEPQZVKR-UHFFFAOYSA-N
XLogP3.01
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.01
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

7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10598609
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
CID 67041259
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one (CID 126557618) is 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one is COc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CO4)CC2)c1.
What is the InChIKey of 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is IGJZTKUEPQZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-28-19-6-4-5-18(15-19)26-12-10-25(11-13-26)9-2-3-14-29-20-7-8-22-21(16-20)24-23(27)17-30-22/h4-8,15-16H,2-3,9-14,17H2,1H3,(H,24,27).
What are the key properties of 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126557618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).