2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C25H31N3O3 — CID 55919117

IUPAC2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)NC3CCCc4ccccc43)cc21
InChIInChI=1S/C25H31N3O3/c1-25(2,3)24(30)28-13-14-31-22-12-11-18(15-21(22)28)26-16-23(29)27-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-12,15,20,26H,6,8,10,13-14,16H2,1-3H3,(H,27,29)
InChIKeyURWSOAJAWPWYLX-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.06
Rot. Bonds4

About 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 55919117) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID55919117
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)NC3CCCc4ccccc43)cc21
InChIInChI=1S/C25H31N3O3/c1-25(2,3)24(30)28-13-14-31-22-12-11-18(15-21(22)28)26-16-23(29)27-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-12,15,20,26H,6,8,10,13-14,16H2,1-3H3,(H,27,29)
InChIKeyURWSOAJAWPWYLX-UHFFFAOYSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51132756
1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
2-(4-cyanoanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 25467388
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110866329
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
2-(1-methylpiperidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 133204363
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92684650
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]morpholine-4-carboxamide
CID 40653878
N-cyclopropyl-2-[methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]amino]acetamide
CID 9053146
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
2-(2-chloro-4,5-dimethoxyanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 42893836
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(1R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 124880687

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 55919117) is 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)NC3CCCc4ccccc43)cc21.
What is the InChIKey of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is URWSOAJAWPWYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2,3)24(30)28-13-14-31-22-12-11-18(15-21(22)28)26-16-23(29)27-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-12,15,20,26H,6,8,10,13-14,16H2,1-3H3,(H,27,29).
What are the key properties of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 421.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 55919117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).