tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate

C25H34N2O5 — CID 10694508

IUPACtert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCN(CCC2CNc3ccccc3O2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-24(28)27(14-12-18-10-11-22(29-4)23(16-18)30-5)15-13-19-17-26-20-8-6-7-9-21(20)31-19/h6-11,16,19,26H,12-15,17H2,1-5H3
InChIKeyGZGDYCBXHSCSFA-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate

tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate (PubChem CID 10694508) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
PubChem CID10694508
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCN(CCC2CNc3ccccc3O2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-24(28)27(14-12-18-10-11-22(29-4)23(16-18)30-5)15-13-19-17-26-20-8-6-7-9-21(20)31-19/h6-11,16,19,26H,12-15,17H2,1-5H3
InChIKeyGZGDYCBXHSCSFA-UHFFFAOYSA-N
XLogP4.75
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 67350567
3-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]urea
CID 42695299
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
CID 139763451
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842505
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842506
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
tert-butyl N-[[(2R)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methyl]-N-(4,4,4-trifluoro-3-oxobutyl)carbamate
CID 20810223
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
2-[5-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]phenyl]-5-oxooxolane-3-carboxylic acid
CID 22451798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate (CID 10694508) is tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate is COc1ccc(CCN(CCC2CNc3ccccc3O2)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?
The InChIKey is GZGDYCBXHSCSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-25(2,3)32-24(28)27(14-12-18-10-11-22(29-4)23(16-18)30-5)15-13-19-17-26-20-8-6-7-9-21(20)31-19/h6-11,16,19,26H,12-15,17H2,1-5H3.
What are the key properties of tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate?
tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 10694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).