2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate

C20H33NO2 — CID 118099311

IUPAC2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate
SMILESCCC(C)c1ccc(NCCCCC(=O)OC(C)(C)CC)cc1
InChIInChI=1S/C20H33NO2/c1-6-16(3)17-11-13-18(14-12-17)21-15-9-8-10-19(22)23-20(4,5)7-2/h11-14,16,21H,6-10,15H2,1-5H3
InChIKeyPDGBOJLGGZHHHY-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.51
Rot. Bonds10

About 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate

2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate (PubChem CID 118099311) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate
PubChem CID118099311
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate
SMILESCCC(C)c1ccc(NCCCCC(=O)OC(C)(C)CC)cc1
InChIInChI=1S/C20H33NO2/c1-6-16(3)17-11-13-18(14-12-17)21-15-9-8-10-19(22)23-20(4,5)7-2/h11-14,16,21H,6-10,15H2,1-5H3
InChIKeyPDGBOJLGGZHHHY-UHFFFAOYSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308537
methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556
3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
CID 3555461
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
N-(4-butan-2-ylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206213
5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 162053716
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate?
The IUPAC name of 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate (CID 118099311) is 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate.
What is the SMILES notation for 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate?
The canonical SMILES for 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate is CCC(C)c1ccc(NCCCCC(=O)OC(C)(C)CC)cc1.
What is the InChIKey of 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate?
The InChIKey is PDGBOJLGGZHHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-6-16(3)17-11-13-18(14-12-17)21-15-9-8-10-19(22)23-20(4,5)7-2/h11-14,16,21H,6-10,15H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate?
2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate has a molecular weight of 319.49 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate is sourced from PubChem (CID 118099311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).