(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C19H29N3O4 — CID 95202819

IUPAC(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOC(C)(C)CNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C19H29N3O4/c1-19(2,25-6)12-20-17(23)10-14-11-26-16-8-7-13(18(24)21(3)4)9-15(16)22(14)5/h7-9,14H,10-12H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyYYVQIIWNCKPMCE-AWEZNQCLSA-N
MW363.46 g/mol
LogP1.52
Rot. Bonds6

About (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95202819) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95202819
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOC(C)(C)CNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C19H29N3O4/c1-19(2,25-6)12-20-17(23)10-14-11-26-16-8-7-13(18(24)21(3)4)9-15(16)22(14)5/h7-9,14H,10-12H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyYYVQIIWNCKPMCE-AWEZNQCLSA-N
XLogP1.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(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
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502
(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-[[1-(2,2-dimethylpropyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95455873
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
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
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95476889
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95476888

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95202819) is (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COC(C)(C)CNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C.
What is the InChIKey of (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is YYVQIIWNCKPMCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,25-6)12-20-17(23)10-14-11-26-16-8-7-13(18(24)21(3)4)9-15(16)22(14)5/h7-9,14H,10-12H2,1-6H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95202819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).