(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H22N2O4 — CID 8945798

IUPAC(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(OCC(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1
InChIInChI=1S/C20H22N2O4/c1-3-14-7-6-8-15(11-14)25-13-19(23)22-12-18(20(24)21-2)26-17-10-5-4-9-16(17)22/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeySRQVGZQQRMAPOJ-SFHVURJKSA-N
MW354.41 g/mol
LogP2.17
Rot. Bonds5

About (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945798) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945798
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(OCC(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1
InChIInChI=1S/C20H22N2O4/c1-3-14-7-6-8-15(11-14)25-13-19(23)22-12-18(20(24)21-2)26-17-10-5-4-9-16(17)22/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeySRQVGZQQRMAPOJ-SFHVURJKSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
(2S)-N-methyl-4-(2-naphthalen-1-yloxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26711422
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
(2R)-4-[2-(2-chloro-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945811
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2R)-4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42235789

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945798) is (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1cccc(OCC(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1.
What is the InChIKey of (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SRQVGZQQRMAPOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-14-7-6-8-15(11-14)25-13-19(23)22-12-18(20(24)21-2)26-17-10-5-4-9-16(17)22/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).