3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid

C14H17NO3 — CID 76907405

IUPAC3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-3-13(16)15-10(2)12-6-4-5-11(9-12)7-8-14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNDBJWBTTZGPUTL-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.37
Rot. Bonds5

About 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76907405) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76907405
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-3-13(16)15-10(2)12-6-4-5-11(9-12)7-8-14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNDBJWBTTZGPUTL-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76907405) is 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid is CCC(=O)NC(C)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is NDBJWBTTZGPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-13(16)15-10(2)12-6-4-5-11(9-12)7-8-14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).