4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid

C14H16N2O4 — CID 60933599

IUPAC4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
SMILESN#CCCCOc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c15-8-1-2-9-20-12-5-3-4-11(10-12)16-13(17)6-7-14(18)19/h3-5,10H,1-2,6-7,9H2,(H,16,17)(H,18,19)
InChIKeyHZICCAHFFWECIA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.17
Rot. Bonds8

About 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid

4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid (PubChem CID 60933599) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
PubChem CID60933599
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
SMILESN#CCCCOc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c15-8-1-2-9-20-12-5-3-4-11(10-12)16-13(17)6-7-14(18)19/h3-5,10H,1-2,6-7,9H2,(H,16,17)(H,18,19)
InChIKeyHZICCAHFFWECIA-UHFFFAOYSA-N
XLogP2.17
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.17
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-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
2,2,2-trifluoroethyl N-[3-(3-cyanopropoxy)phenyl]carbamate
CID 65173271
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
2-amino-N-[3-(3-cyanopropoxy)phenyl]cyclopentane-1-carboxamide
CID 64822399

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid (CID 60933599) is 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid is N#CCCCOc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid?
The InChIKey is HZICCAHFFWECIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-8-1-2-9-20-12-5-3-4-11(10-12)16-13(17)6-7-14(18)19/h3-5,10H,1-2,6-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid?
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 60933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).