ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate

C21H33NO3 — CID 42697624

IUPACethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate
SMILESCCCCCc1ccc(C(=O)N(CCC(=O)OCC)C(C)CC)cc1
InChIInChI=1S/C21H33NO3/c1-5-8-9-10-18-11-13-19(14-12-18)21(24)22(17(4)6-2)16-15-20(23)25-7-3/h11-14,17H,5-10,15-16H2,1-4H3
InChIKeyUHPXWYWOXCODNN-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.61
Rot. Bonds11

About ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate

ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate (PubChem CID 42697624) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate
PubChem CID42697624
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate
SMILESCCCCCc1ccc(C(=O)N(CCC(=O)OCC)C(C)CC)cc1
InChIInChI=1S/C21H33NO3/c1-5-8-9-10-18-11-13-19(14-12-18)21(24)22(17(4)6-2)16-15-20(23)25-7-3/h11-14,17H,5-10,15-16H2,1-4H3
InChIKeyUHPXWYWOXCODNN-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.61
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

ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
ethyl 4-octylbenzoate
CID 19591720
N-butan-2-yl-N-butyl-4-iodobenzamide
CID 60660036
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
N-butan-2-yl-4-hexyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 42663876
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate (CID 42697624) is ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate is CCCCCc1ccc(C(=O)N(CCC(=O)OCC)C(C)CC)cc1.
What is the InChIKey of ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate?
The InChIKey is UHPXWYWOXCODNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-5-8-9-10-18-11-13-19(14-12-18)21(24)22(17(4)6-2)16-15-20(23)25-7-3/h11-14,17H,5-10,15-16H2,1-4H3.
What are the key properties of ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate?
ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate has a molecular weight of 347.50 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate is sourced from PubChem (CID 42697624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).