N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C22H26N2O5 — CID 1086609

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCC[C@@H]1Oc2ccccc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H26N2O5/c1-4-17-22(26)24(16-7-5-6-8-18(16)29-17)14-21(25)23-12-11-15-9-10-19(27-2)20(13-15)28-3/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyNWFATAPITMPNDI-KRWDZBQOSA-N
MW398.46 g/mol
LogP2.57
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 1086609) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID1086609
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCC[C@@H]1Oc2ccccc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H26N2O5/c1-4-17-22(26)24(16-7-5-6-8-18(16)29-17)14-21(25)23-12-11-15-9-10-19(27-2)20(13-15)28-3/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyNWFATAPITMPNDI-KRWDZBQOSA-N
XLogP2.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 653285
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide
CID 3639363
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953679
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 6283845

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 1086609) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CC[C@@H]1Oc2ccccc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is NWFATAPITMPNDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-17-22(26)24(16-7-5-6-8-18(16)29-17)14-21(25)23-12-11-15-9-10-19(27-2)20(13-15)28-3/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 1086609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).