2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid

C14H20N2O3 — CID 54879046

IUPAC2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CCC(=O)N(C)C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-11-4-6-12(7-5-11)16(10-14(18)19)9-8-13(17)15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyRYKBZAIODCQIGA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.36
Rot. Bonds6

About 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid

2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid (PubChem CID 54879046) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
PubChem CID54879046
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CCC(=O)N(C)C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-11-4-6-12(7-5-11)16(10-14(18)19)9-8-13(17)15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyRYKBZAIODCQIGA-UHFFFAOYSA-N
XLogP1.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
2-[4-methyl-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60891884
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid (CID 54879046) is 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid is Cc1ccc(N(CCC(=O)N(C)C)CC(=O)O)cc1.
What is the InChIKey of 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid?
The InChIKey is RYKBZAIODCQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-4-6-12(7-5-11)16(10-14(18)19)9-8-13(17)15(2)3/h4-7H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid?
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid is sourced from PubChem (CID 54879046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).