2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid

C17H26N2O4 — CID 144723155

IUPAC2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
SMILESCOc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C
InChIInChI=1S/C17H26N2O4/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyJYGUSEVOWJOCKQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.24
Rot. Bonds9

About 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid

2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid (PubChem CID 144723155) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
PubChem CID144723155
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
SMILESCOc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C
InChIInChI=1S/C17H26N2O4/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyJYGUSEVOWJOCKQ-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
CID 144723154
N-[3-(dimethylamino)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 95970771
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 110769484
N-[3-(dimethylamino)propyl]-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 110769641
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
N-[3-(dimethylamino)propyl]-2,4,5-trimethylbenzamide
CID 95970652
N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)acetamide
CID 4080384
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
N-(3-hydroxypropyl)-2-(2,4,5-trimethylphenyl)acetamide
CID 96661088
2-(2-methoxyphenyl)-N-[3-(N-methylanilino)propyl]acetamide
CID 31103541

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid (CID 144723155) is 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid is COc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The InChIKey is JYGUSEVOWJOCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid is sourced from PubChem (CID 144723155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).