N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C25H31N3O4 — CID 46631548

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2CC(C(=O)N3CCOCC3)Oc3ccccc32)cc1C
InChIInChI=1S/C25H31N3O4/c1-17-8-9-20(14-18(17)2)19(3)26-24(29)16-28-15-23(25(30)27-10-12-31-13-11-27)32-22-7-5-4-6-21(22)28/h4-9,14,19,23H,10-13,15-16H2,1-3H3,(H,26,29)
InChIKeyOCLIRUHSYNVHGU-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.61
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46631548) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID46631548
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2CC(C(=O)N3CCOCC3)Oc3ccccc32)cc1C
InChIInChI=1S/C25H31N3O4/c1-17-8-9-20(14-18(17)2)19(3)26-24(29)16-28-15-23(25(30)27-10-12-31-13-11-27)32-22-7-5-4-6-21(22)28/h4-9,14,19,23H,10-13,15-16H2,1-3H3,(H,26,29)
InChIKeyOCLIRUHSYNVHGU-UHFFFAOYSA-N
XLogP2.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 25349166
2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40968443
N-[1-(2-chlorophenyl)ethyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46647086
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343184
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509
2-(2,3-dihydroindol-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704387
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41182936
N-(2-chloro-4-fluorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 42889641
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25337539

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 46631548) is N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is Cc1ccc(C(C)NC(=O)CN2CC(C(=O)N3CCOCC3)Oc3ccccc32)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is OCLIRUHSYNVHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-8-9-20(14-18(17)2)19(3)26-24(29)16-28-15-23(25(30)27-10-12-31-13-11-27)32-22-7-5-4-6-21(22)28/h4-9,14,19,23H,10-13,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).