4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one

C22H26ClN3O2 — CID 10739734

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C(=O)CO2
InChIInChI=1S/C22H26ClN3O2/c1-17-6-7-21-20(14-17)26(22(27)16-28-21)9-3-8-24-10-12-25(13-11-24)19-5-2-4-18(23)15-19/h2,4-7,14-15H,3,8-13,16H2,1H3
InChIKeyVNRVTIJAGYGFFQ-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.59
Rot. Bonds5

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 10739734) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID10739734
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C(=O)CO2
InChIInChI=1S/C22H26ClN3O2/c1-17-6-7-21-20(14-17)26(22(27)16-28-21)9-3-8-24-10-12-25(13-11-24)19-5-2-4-18(23)15-19/h2,4-7,14-15H,3,8-13,16H2,1H3
InChIKeyVNRVTIJAGYGFFQ-UHFFFAOYSA-N
XLogP3.59
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-1,4-benzoxazin-3-one
CID 4007709
6-bromo-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10766500
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methylsulfanyl-3,4-dihydroquinolin-2-one
CID 10693902
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
1-(3-chlorophenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]imidazolidin-2-one
CID 19102614
5-amino-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one;dihydrochloride
CID 19027729
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7-methoxy-3,4-dihydroquinolin-2-one
CID 10645430
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163477
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 53012847

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one (CID 10739734) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C(=O)CO2.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is VNRVTIJAGYGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-17-6-7-21-20(14-17)26(22(27)16-28-21)9-3-8-24-10-12-25(13-11-24)19-5-2-4-18(23)15-19/h2,4-7,14-15H,3,8-13,16H2,1H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 399.92 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10739734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).