1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea

C24H29N5O2 — CID 46393136

IUPAC1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea
SMILESCCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(C)cc3C)CC2)nc2ccccc21
InChIInChI=1S/C24H29N5O2/c1-4-29-21-8-6-5-7-20(21)26-22(23(29)30)28-13-11-18(12-14-28)25-24(31)27-19-10-9-16(2)15-17(19)3/h5-10,15,18H,4,11-14H2,1-3H3,(H2,25,27,31)
InChIKeyKXLLJWGFGVARCL-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.82
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea

1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea (PubChem CID 46393136) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea
PubChem CID46393136
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea
SMILESCCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(C)cc3C)CC2)nc2ccccc21
InChIInChI=1S/C24H29N5O2/c1-4-29-21-8-6-5-7-20(21)26-22(23(29)30)28-13-11-18(12-14-28)25-24(31)27-19-10-9-16(2)15-17(19)3/h5-10,15,18H,4,11-14H2,1-3H3,(H2,25,27,31)
InChIKeyKXLLJWGFGVARCL-UHFFFAOYSA-N
XLogP3.82
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea (CID 46393136) is 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea is CCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(C)cc3C)CC2)nc2ccccc21.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea?
The InChIKey is KXLLJWGFGVARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-29-21-8-6-5-7-20(21)26-22(23(29)30)28-13-11-18(12-14-28)25-24(31)27-19-10-9-16(2)15-17(19)3/h5-10,15,18H,4,11-14H2,1-3H3,(H2,25,27,31).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea?
1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea has a molecular weight of 419.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 46393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).