4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C16H21NO4 — CID 76991453

IUPAC4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCc1ccccc1CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-21-10-14-8-6-5-7-13(14)9-17-15(18)11(2)12(3)16(19)20/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPTTOCBWJANFAPQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds7

About 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991453) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991453
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCc1ccccc1CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-21-10-14-8-6-5-7-13(14)9-17-15(18)11(2)12(3)16(19)20/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPTTOCBWJANFAPQ-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
N-[[2-(ethoxymethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 55599193
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568
2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-methylpropanamide
CID 61266399
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119286563
1-benzhydryl-3-[[2-(ethoxymethyl)phenyl]methyl]urea
CID 35629147
3-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2-phenylpropanamide
CID 119718321
4-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 63308069
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]pentanamide
CID 93359004
3-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 81490013
(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991453) is 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCOCc1ccccc1CNC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is PTTOCBWJANFAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-10-14-8-6-5-7-13(14)9-17-15(18)11(2)12(3)16(19)20/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).