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

C19H29N3O4 — CID 95208502

IUPAC(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCOCCCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C19H29N3O4/c1-5-25-10-6-9-20-18(23)12-15-13-26-17-8-7-14(19(24)21(2)3)11-16(17)22(15)4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,23)/t15-/m0/s1
InChIKeyGAQCYKIWCZXWHO-HNNXBMFYSA-N
MW363.46 g/mol
LogP1.52
Rot. Bonds8

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

(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95208502) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95208502
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCCOCCCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C19H29N3O4/c1-5-25-10-6-9-20-18(23)12-15-13-26-17-8-7-14(19(24)21(2)3)11-16(17)22(15)4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,23)/t15-/m0/s1
InChIKeyGAQCYKIWCZXWHO-HNNXBMFYSA-N
XLogP1.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Computed Properties (RDKit)

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

Analyze (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

(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
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
3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56738389
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(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
4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 157013275
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-[dicyclopropylmethyl(methyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95550281
(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95552018

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95208502) is (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CCOCCCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C.
What is the InChIKey of (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is GAQCYKIWCZXWHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-25-10-6-9-20-18(23)12-15-13-26-17-8-7-14(19(24)21(2)3)11-16(17)22(15)4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-3-[2-(3-ethoxypropylamino)-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, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95208502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).