tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

C23H35N5O5 — CID 70095922

IUPACtert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(NC(C)(C)C(=O)NCCCN(C)C)oc(=O)c12
InChIInChI=1S/C23H35N5O5/c1-14-15(26-21(31)33-22(2,3)4)10-11-16-17(14)18(29)32-20(25-16)27-23(5,6)19(30)24-12-9-13-28(7)8/h10-11H,9,12-13H2,1-8H3,(H,24,30)(H,25,27)(H,26,31)
InChIKeyMNMXGBDDOZZVAC-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.10
Rot. Bonds8

About tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 70095922) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID70095922
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Nametert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(NC(C)(C)C(=O)NCCCN(C)C)oc(=O)c12
InChIInChI=1S/C23H35N5O5/c1-14-15(26-21(31)33-22(2,3)4)10-11-16-17(14)18(29)32-20(25-16)27-23(5,6)19(30)24-12-9-13-28(7)8/h10-11H,9,12-13H2,1-8H3,(H,24,30)(H,25,27)(H,26,31)
InChIKeyMNMXGBDDOZZVAC-UHFFFAOYSA-N
XLogP3.10
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 70095922) is tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(NC(C)(C)C(=O)NCCCN(C)C)oc(=O)c12.
What is the InChIKey of tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is MNMXGBDDOZZVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-14-15(26-21(31)33-22(2,3)4)10-11-16-17(14)18(29)32-20(25-16)27-23(5,6)19(30)24-12-9-13-28(7)8/h10-11H,9,12-13H2,1-8H3,(H,24,30)(H,25,27)(H,26,31).
What are the key properties of tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 70095922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).