3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid

C14H21N3O4 — CID 64897056

IUPAC3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
SMILESCN(C)CCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C14H21N3O4/c1-17(2)6-7-21-11-5-3-4-10(8-11)16-14(20)12(15)9-13(18)19/h3-5,8,12H,6-7,9,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVTPWGKJMIMWRAC-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.37
Rot. Bonds8

About 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid

3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid (PubChem CID 64897056) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
PubChem CID64897056
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
SMILESCN(C)CCOc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C14H21N3O4/c1-17(2)6-7-21-11-5-3-4-10(8-11)16-14(20)12(15)9-13(18)19/h3-5,8,12H,6-7,9,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVTPWGKJMIMWRAC-UHFFFAOYSA-N
XLogP0.37
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
(2S)-2-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]hexanamide
CID 103831964
(2S)-2-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 61180242
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethylpropanamide
CID 60776296
3-(aminomethyl)-N-[3-[2-(dimethylamino)ethoxy]phenyl]pentanamide
CID 81070538
N-[3-[2-(dimethylamino)ethoxy]phenyl]butanamide
CID 60776294
1-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]cyclopropane-1-carboxamide
CID 65464434
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
2,2,2-trifluoroethyl N-[3-[2-(dimethylamino)ethoxy]phenyl]carbamate
CID 65173309

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid (CID 64897056) is 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid is CN(C)CCOc1cccc(NC(=O)C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid?
The InChIKey is VTPWGKJMIMWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-17(2)6-7-21-11-5-3-4-10(8-11)16-14(20)12(15)9-13(18)19/h3-5,8,12H,6-7,9,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid?
3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64897056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).