N-(3,4-dihydroxyphenyl)-N-pentylpropanamide

C14H21NO3 — CID 54195244

IUPACN-(3,4-dihydroxyphenyl)-N-pentylpropanamide
SMILESCCCCCN(C(=O)CC)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO3/c1-3-5-6-9-15(14(18)4-2)11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,3-6,9H2,1-2H3
InChIKeyPLIOOCDSWRURTO-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.03
Rot. Bonds6

About N-(3,4-dihydroxyphenyl)-N-pentylpropanamide

N-(3,4-dihydroxyphenyl)-N-pentylpropanamide (PubChem CID 54195244) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-N-pentylpropanamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-N-pentylpropanamide
PubChem CID54195244
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(3,4-dihydroxyphenyl)-N-pentylpropanamide
SMILESCCCCCN(C(=O)CC)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO3/c1-3-5-6-9-15(14(18)4-2)11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,3-6,9H2,1-2H3
InChIKeyPLIOOCDSWRURTO-UHFFFAOYSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
N-benzyl-N-(3,4-dihydroxyphenyl)propanamide
CID 67853659
N-(3,4-dihydroxyphenyl)propanehydrazide
CID 159411729
1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
CID 129120364
N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
CID 57360084
1-[2-hydroxy-4-[methyl(pentyl)amino]phenyl]ethanone
CID 79600754
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid
CID 23343036
5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 12790424
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-N-pentylpropanamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-N-pentylpropanamide (CID 54195244) is N-(3,4-dihydroxyphenyl)-N-pentylpropanamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-N-pentylpropanamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-N-pentylpropanamide is CCCCCN(C(=O)CC)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-N-pentylpropanamide?
The InChIKey is PLIOOCDSWRURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-6-9-15(14(18)4-2)11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,3-6,9H2,1-2H3.
What are the key properties of N-(3,4-dihydroxyphenyl)-N-pentylpropanamide?
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide has a molecular weight of 251.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-N-pentylpropanamide is sourced from PubChem (CID 54195244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).