tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid

C23H35N5O5 — CID 23444320

IUPACtert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NC(C)(C)C(=O)N(C)CCN(C)C)oc(=O)c12
InChIInChI=1S/C23H35N5O5/c1-14-16(28(21(31)32)22(2,3)4)11-10-15-17(14)18(29)33-20(24-15)25-23(5,6)19(30)27(9)13-12-26(7)8/h10-11H,12-13H2,1-9H3,(H,24,25)(H,31,32)
InChIKeyNKHJFYKAAWJXRI-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid

tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid (PubChem CID 23444320) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
PubChem CID23444320
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Nametert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NC(C)(C)C(=O)N(C)CCN(C)C)oc(=O)c12
InChIInChI=1S/C23H35N5O5/c1-14-16(28(21(31)32)22(2,3)4)11-10-15-17(14)18(29)33-20(24-15)25-23(5,6)19(30)27(9)13-12-26(7)8/h10-11H,12-13H2,1-9H3,(H,24,25)(H,31,32)
InChIKeyNKHJFYKAAWJXRI-UHFFFAOYSA-N
XLogP2.99
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid (CID 23444320) is tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid is Cc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NC(C)(C)C(=O)N(C)CCN(C)C)oc(=O)c12.
What is the InChIKey of tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
The InChIKey is NKHJFYKAAWJXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-14-16(28(21(31)32)22(2,3)4)11-10-15-17(14)18(29)33-20(24-15)25-23(5,6)19(30)27(9)13-12-26(7)8/h10-11H,12-13H2,1-9H3,(H,24,25)(H,31,32).
What are the key properties of tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid?
tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid has a molecular weight of 461.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 23444320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).