4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid

C17H26N2O4 — CID 122126933

IUPAC4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCN(C)C(=O)COc1ccccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-17(2,16(21)22)9-10-18-11-13-7-5-6-8-14(13)23-12-15(20)19(3)4/h5-8,18H,9-12H2,1-4H3,(H,21,22)
InChIKeySVICCAAIEAFRFH-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.74
Rot. Bonds9

About 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126933) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126933
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCN(C)C(=O)COc1ccccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-17(2,16(21)22)9-10-18-11-13-7-5-6-8-14(13)23-12-15(20)19(3)4/h5-8,18H,9-12H2,1-4H3,(H,21,22)
InChIKeySVICCAAIEAFRFH-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
2-[2-[[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 129001467
N,N-dimethyl-3-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54935293
2-[2-[[[2-(dimethylamino)-4-pyridinyl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 47615357
2-[2-[(2-hydroxyethylamino)methyl]phenoxy]acetic acid
CID 57411892
2-[2-[(tert-butylamino)methyl]phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63063750
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 52504042
2-[2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]-N,N-dimethylacetamide
CID 63056439
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133691
N,N-dimethyl-4-[2-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63057663
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122126933) is 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid is CN(C)C(=O)COc1ccccc1CNCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is SVICCAAIEAFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,16(21)22)9-10-18-11-13-7-5-6-8-14(13)23-12-15(20)19(3)4/h5-8,18H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).