1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid

C16H21NO4 — CID 115912886

IUPAC1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCCOCCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO4/c1-2-21-11-3-4-14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyUVUQVEQLFLEVJH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.56
Rot. Bonds8

About 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912886) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912886
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCCOCCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO4/c1-2-21-11-3-4-14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyUVUQVEQLFLEVJH-UHFFFAOYSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
4-ethoxy-N-phenylbutanamide
CID 112728021
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
4-ethoxy-N-[4-(ethylaminomethyl)phenyl]butanamide
CID 106910220
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
N-ethyl-1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxamide
CID 50821480
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 115912886) is 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid is CCOCCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UVUQVEQLFLEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-11-3-4-14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).