N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C18H27N3O4 — CID 56880410

IUPACN-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)C(CC(=O)NC(C)C)CO2
InChIInChI=1S/C18H27N3O4/c1-12(2)20-17(22)10-14-11-25-16-6-5-13(9-15(16)21(14)3)18(23)19-7-8-24-4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyPIVNUTWNTGXVAL-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.17
Rot. Bonds7

About N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 56880410) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID56880410
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)C(CC(=O)NC(C)C)CO2
InChIInChI=1S/C18H27N3O4/c1-12(2)20-17(22)10-14-11-25-16-6-5-13(9-15(16)21(14)3)18(23)19-7-8-24-4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyPIVNUTWNTGXVAL-UHFFFAOYSA-N
XLogP1.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56870483
(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95557738
(3S)-3-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554180
(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
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95561360
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95563571
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95548818
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95509784
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95502212
(3S)-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95403192
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 56880410) is N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COCCNC(=O)c1ccc2c(c1)N(C)C(CC(=O)NC(C)C)CO2.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PIVNUTWNTGXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)20-17(22)10-14-11-25-16-6-5-13(9-15(16)21(14)3)18(23)19-7-8-24-4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22).
What are the key properties of N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 56880410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).