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

C16H21NO3 — CID 76907436

IUPAC3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-3-4-8-15(18)17-12(2)14-7-5-6-13(11-14)9-10-16(19)20/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWMTDRLNEJRLARA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.15
Rot. Bonds7

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

3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76907436) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76907436
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-3-4-8-15(18)17-12(2)14-7-5-6-13(11-14)9-10-16(19)20/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWMTDRLNEJRLARA-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.15
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-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
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
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid (CID 76907436) is 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid is CCCCC(=O)NC(C)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is WMTDRLNEJRLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-8-15(18)17-12(2)14-7-5-6-13(11-14)9-10-16(19)20/h5-7,9-12H,3-4,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).