2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid

C21H23NO3 — CID 67409211

IUPAC2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
SMILESCCCCCN(C(=O)C=Cc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C21H23NO3/c1-2-3-9-16-22(19-13-8-7-12-18(19)21(24)25)20(23)15-14-17-10-5-4-6-11-17/h4-8,10-15H,2-3,9,16H2,1H3,(H,24,25)
InChIKeyOLCSSUDREBHLID-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.62
Rot. Bonds8

About 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid

2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid (PubChem CID 67409211) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
PubChem CID67409211
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
SMILESCCCCCN(C(=O)C=Cc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C21H23NO3/c1-2-3-9-16-22(19-13-8-7-12-18(19)21(24)25)20(23)15-14-17-10-5-4-6-11-17/h4-8,10-15H,2-3,9,16H2,1H3,(H,24,25)
InChIKeyOLCSSUDREBHLID-UHFFFAOYSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-N-naphthalen-1-yl-3-phenylprop-2-enamide
CID 102223656
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
2-[methyl(octyl)amino]benzoic acid
CID 21437831
N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide
CID 91140325
1-carboxy-2-[nonyl(sulfinato)amino]benzene
CID 175271861
N-ethyl-N-(2-iodophenyl)-3-phenylprop-2-enamide
CID 165178394
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
decane;phthalic acid
CID 158763790
(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide
CID 50938190
2-(N-butylanilino)benzoic acid
CID 64586364
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945

Frequently Asked Questions

What is the IUPAC name of 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid?
The IUPAC name of 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid (CID 67409211) is 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid?
The canonical SMILES for 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid is CCCCCN(C(=O)C=Cc1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid?
The InChIKey is OLCSSUDREBHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-9-16-22(19-13-8-7-12-18(19)21(24)25)20(23)15-14-17-10-5-4-6-11-17/h4-8,10-15H,2-3,9,16H2,1H3,(H,24,25).
What are the key properties of 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid?
2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 67409211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).