1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea

C24H30N4O3 — CID 166179469

IUPAC1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
SMILESCC1Oc2ccc(NC(=O)NCc3ccc(CN4CCCCC4C)cc3)cc2NC1=O
InChIInChI=1S/C24H30N4O3/c1-16-5-3-4-12-28(16)15-19-8-6-18(7-9-19)14-25-24(30)26-20-10-11-22-21(13-20)27-23(29)17(2)31-22/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3,(H,27,29)(H2,25,26,30)
InChIKeyKUQWAIYXPXXRDX-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.10
Rot. Bonds5

About 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea

1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 166179469) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID166179469
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
SMILESCC1Oc2ccc(NC(=O)NCc3ccc(CN4CCCCC4C)cc3)cc2NC1=O
InChIInChI=1S/C24H30N4O3/c1-16-5-3-4-12-28(16)15-19-8-6-18(7-9-19)14-25-24(30)26-20-10-11-22-21(13-20)27-23(29)17(2)31-22/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3,(H,27,29)(H2,25,26,30)
InChIKeyKUQWAIYXPXXRDX-UHFFFAOYSA-N
XLogP4.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 166182094
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563768
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18126600
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049752
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 16606132
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-piperidin-1-ylbutanamide
CID 47074811
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea (CID 166179469) is 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea is CC1Oc2ccc(NC(=O)NCc3ccc(CN4CCCCC4C)cc3)cc2NC1=O.
What is the InChIKey of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is KUQWAIYXPXXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16-5-3-4-12-28(16)15-19-8-6-18(7-9-19)14-25-24(30)26-20-10-11-22-21(13-20)27-23(29)17(2)31-22/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3,(H,27,29)(H2,25,26,30).
What are the key properties of 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea?
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 422.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 166179469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).