1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea

C25H31N5O2 — CID 50837512

IUPAC1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
SMILESCc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3n(CC(C)C)c2=O)CC1
InChIInChI=1S/C25H31N5O2/c1-17(2)16-30-22-11-7-6-10-21(22)27-23(24(30)31)29-14-12-19(13-15-29)26-25(32)28-20-9-5-4-8-18(20)3/h4-11,17,19H,12-16H2,1-3H3,(H2,26,28,32)
InChIKeyADJJGUWJANCDMH-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.15
Rot. Bonds5

About 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea

1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea (PubChem CID 50837512) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
PubChem CID50837512
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
SMILESCc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3n(CC(C)C)c2=O)CC1
InChIInChI=1S/C25H31N5O2/c1-17(2)16-30-22-11-7-6-10-21(22)27-23(24(30)31)29-14-12-19(13-15-29)26-25(32)28-20-9-5-4-8-18(20)3/h4-11,17,19H,12-16H2,1-3H3,(H2,26,28,32)
InChIKeyADJJGUWJANCDMH-UHFFFAOYSA-N
XLogP4.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea (CID 50837512) is 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea is Cc1ccccc1NC(=O)NC1CCN(c2nc3ccccc3n(CC(C)C)c2=O)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The InChIKey is ADJJGUWJANCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17(2)16-30-22-11-7-6-10-21(22)27-23(24(30)31)29-14-12-19(13-15-29)26-25(32)28-20-9-5-4-8-18(20)3/h4-11,17,19H,12-16H2,1-3H3,(H2,26,28,32).
What are the key properties of 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea has a molecular weight of 433.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea is sourced from PubChem (CID 50837512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).