N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C21H33N3O3 — CID 5309445

IUPACN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2
InChIInChI=1S/C21H33N3O3/c1-14(2)12-24(13-15(3)4)9-8-22-20(25)11-19-21(26)23-17-10-16(5)6-7-18(17)27-19/h6-7,10,14-15,19H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyXFUJPTNMXFFMTA-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.81
Rot. Bonds9

About N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 5309445) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID5309445
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2
InChIInChI=1S/C21H33N3O3/c1-14(2)12-24(13-15(3)4)9-8-22-20(25)11-19-21(26)23-17-10-16(5)6-7-18(17)27-19/h6-7,10,14-15,19H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyXFUJPTNMXFFMTA-UHFFFAOYSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 5309445) is N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2.
What is the InChIKey of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is XFUJPTNMXFFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14(2)12-24(13-15(3)4)9-8-22-20(25)11-19-21(26)23-17-10-16(5)6-7-18(17)27-19/h6-7,10,14-15,19H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 375.51 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 5309445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).