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

C24H31N3O4 — CID 55918860

IUPAC2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)c1
InChIInChI=1S/C24H31N3O4/c1-17-6-5-7-19(14-17)30-12-10-25-22(28)16-26-18-8-9-21-20(15-18)27(11-13-31-21)23(29)24(2,3)4/h5-9,14-15,26H,10-13,16H2,1-4H3,(H,25,28)
InChIKeyNURJQPCZVAQCKS-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.37
Rot. Bonds7

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

2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 55918860) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID55918860
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)c1
InChIInChI=1S/C24H31N3O4/c1-17-6-5-7-19(14-17)30-12-10-25-22(28)16-26-18-8-9-21-20(15-18)27(11-13-31-21)23(29)24(2,3)4/h5-9,14-15,26H,10-13,16H2,1-4H3,(H,25,28)
InChIKeyNURJQPCZVAQCKS-UHFFFAOYSA-N
XLogP3.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]propanamide
CID 31326707
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30965683
1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55565121
N-(2-methoxyethyl)-2-[2-(3-methylphenoxy)ethylamino]acetamide
CID 54940682
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689704
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-(3-acetamido-2-methylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 34068567
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119689703
2-(5-acetamido-2-methoxyanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55437054
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(2-methoxyphenyl)butanamide
CID 86887813

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 55918860) is 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)c1.
What is the InChIKey of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is NURJQPCZVAQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17-6-5-7-19(14-17)30-12-10-25-22(28)16-26-18-8-9-21-20(15-18)27(11-13-31-21)23(29)24(2,3)4/h5-9,14-15,26H,10-13,16H2,1-4H3,(H,25,28).
What are the key properties of 2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 55918860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).