pentyl 5-(N-butylanilino)-5-oxopentanoate

C20H31NO3 — CID 91707169

IUPACpentyl 5-(N-butylanilino)-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)N(CCCC)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-5-10-17-24-20(23)15-11-14-19(22)21(16-6-4-2)18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3
InChIKeyTURWIAHADOFJDB-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.72
Rot. Bonds12

About pentyl 5-(N-butylanilino)-5-oxopentanoate

pentyl 5-(N-butylanilino)-5-oxopentanoate (PubChem CID 91707169) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is pentyl 5-(N-butylanilino)-5-oxopentanoate.

Molecular Properties

Compound Namepentyl 5-(N-butylanilino)-5-oxopentanoate
PubChem CID91707169
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namepentyl 5-(N-butylanilino)-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)N(CCCC)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-3-5-10-17-24-20(23)15-11-14-19(22)21(16-6-4-2)18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3
InChIKeyTURWIAHADOFJDB-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
tetradecyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704094
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
3-(N-octanoylanilino)propanoic acid
CID 60831115
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
N-ethyl-N-phenyloctadecanamide
CID 151424183
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
6-amino-N-butyl-4,4-dimethyl-N-phenylhexanamide
CID 65291538
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687

Frequently Asked Questions

What is the IUPAC name of pentyl 5-(N-butylanilino)-5-oxopentanoate?
The IUPAC name of pentyl 5-(N-butylanilino)-5-oxopentanoate (CID 91707169) is pentyl 5-(N-butylanilino)-5-oxopentanoate.
What is the SMILES notation for pentyl 5-(N-butylanilino)-5-oxopentanoate?
The canonical SMILES for pentyl 5-(N-butylanilino)-5-oxopentanoate is CCCCCOC(=O)CCCC(=O)N(CCCC)c1ccccc1.
What is the InChIKey of pentyl 5-(N-butylanilino)-5-oxopentanoate?
The InChIKey is TURWIAHADOFJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-5-10-17-24-20(23)15-11-14-19(22)21(16-6-4-2)18-12-8-7-9-13-18/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3.
What are the key properties of pentyl 5-(N-butylanilino)-5-oxopentanoate?
pentyl 5-(N-butylanilino)-5-oxopentanoate has a molecular weight of 333.47 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-(N-butylanilino)-5-oxopentanoate is sourced from PubChem (CID 91707169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).