4-(2,4-dimethoxy-N-propylanilino)butanoic acid

C15H23NO4 — CID 100521291

IUPAC4-(2,4-dimethoxy-N-propylanilino)butanoic acid
SMILESCCCN(CCCC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C15H23NO4/c1-4-9-16(10-5-6-15(17)18)13-8-7-12(19-2)11-14(13)20-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyKFBUPWHCDBECMN-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.79
Rot. Bonds9

About 4-(2,4-dimethoxy-N-propylanilino)butanoic acid

4-(2,4-dimethoxy-N-propylanilino)butanoic acid (PubChem CID 100521291) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-N-propylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxy-N-propylanilino)butanoic acid
PubChem CID100521291
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-(2,4-dimethoxy-N-propylanilino)butanoic acid
SMILESCCCN(CCCC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C15H23NO4/c1-4-9-16(10-5-6-15(17)18)13-8-7-12(19-2)11-14(13)20-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyKFBUPWHCDBECMN-UHFFFAOYSA-N
XLogP2.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
3-(2,5-dimethoxy-N-pentanoylanilino)propanoic acid
CID 95533535
N-(2,4-dimethoxyphenyl)-N-propylmethanesulfonamide
CID 165347304
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
4-[(4-methoxy-2-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 120684507
2-[(2,4-dimethoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61008795
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-N-propylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethoxy-N-propylanilino)butanoic acid (CID 100521291) is 4-(2,4-dimethoxy-N-propylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxy-N-propylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethoxy-N-propylanilino)butanoic acid is CCCN(CCCC(=O)O)c1ccc(OC)cc1OC.
What is the InChIKey of 4-(2,4-dimethoxy-N-propylanilino)butanoic acid?
The InChIKey is KFBUPWHCDBECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-9-16(10-5-6-15(17)18)13-8-7-12(19-2)11-14(13)20-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18).
What are the key properties of 4-(2,4-dimethoxy-N-propylanilino)butanoic acid?
4-(2,4-dimethoxy-N-propylanilino)butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-N-propylanilino)butanoic acid is sourced from PubChem (CID 100521291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).