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

C21H24N2O5 — CID 7437474

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1OC
InChIInChI=1S/C21H24N2O5/c1-14-21(25)23(16-6-4-5-7-17(16)28-14)13-20(24)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyMPVSDUPSBHBBLE-AWEZNQCLSA-N
MW384.43 g/mol
LogP2.18
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 7437474) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID7437474
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1OC
InChIInChI=1S/C21H24N2O5/c1-14-21(25)23(16-6-4-5-7-17(16)28-14)13-20(24)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyMPVSDUPSBHBBLE-AWEZNQCLSA-N
XLogP2.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)acetamide
CID 110831830
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18111690
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 7437474) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is MPVSDUPSBHBBLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-21(25)23(16-6-4-5-7-17(16)28-14)13-20(24)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 384.43 g/mol, XLogP of 2.18, 7 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-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 7437474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).