1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one

C22H25ClN4O — CID 139617049

IUPAC1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
SMILESCc1nc2ccccc2n(CCCN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C22H25ClN4O/c1-17-22(28)27(21-10-5-3-8-19(21)24-17)12-6-11-25-13-15-26(16-14-25)20-9-4-2-7-18(20)23/h2-5,7-10H,6,11-16H2,1H3
InChIKeyMBNDACCRMUWIQX-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one

1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one (PubChem CID 139617049) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
PubChem CID139617049
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
SMILESCc1nc2ccccc2n(CCCN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C22H25ClN4O/c1-17-22(28)27(21-10-5-3-8-19(21)24-17)12-6-11-25-13-15-26(16-14-25)20-9-4-2-7-18(20)23/h2-5,7-10H,6,11-16H2,1H3
InChIKeyMBNDACCRMUWIQX-UHFFFAOYSA-N
XLogP3.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one?
The IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one (CID 139617049) is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one.
What is the SMILES notation for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one?
The canonical SMILES for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one is Cc1nc2ccccc2n(CCCN2CCN(c3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one?
The InChIKey is MBNDACCRMUWIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-17-22(28)27(21-10-5-3-8-19(21)24-17)12-6-11-25-13-15-26(16-14-25)20-9-4-2-7-18(20)23/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one?
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one has a molecular weight of 396.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one is sourced from PubChem (CID 139617049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).