3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C19H25N5O3 — CID 56738389

IUPAC3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCCn1ccnc1)CO2
InChIInChI=1S/C19H25N5O3/c1-22(2)19(26)14-4-5-17-16(10-14)23(3)15(12-27-17)11-18(25)21-7-9-24-8-6-20-13-24/h4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,21,25)
InChIKeyOXWNJAZTWFZZSQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.99
Rot. Bonds6

About 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 56738389) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID56738389
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCCn1ccnc1)CO2
InChIInChI=1S/C19H25N5O3/c1-22(2)19(26)14-4-5-17-16(10-14)23(3)15(12-27-17)11-18(25)21-7-9-24-8-6-20-13-24/h4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,21,25)
InChIKeyOXWNJAZTWFZZSQ-UHFFFAOYSA-N
XLogP0.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95553783
N,N,4-trimethyl-3-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866855
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866531
(3R)-N,N,4-trimethyl-3-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95561268
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
(3R)-3-[2-[dicyclopropylmethyl(methyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95550281

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 56738389) is 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCCn1ccnc1)CO2.
What is the InChIKey of 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is OXWNJAZTWFZZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-22(2)19(26)14-4-5-17-16(10-14)23(3)15(12-27-17)11-18(25)21-7-9-24-8-6-20-13-24/h4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,21,25).
What are the key properties of 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 56738389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).