methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate

C21H25NO3 — CID 144633275

IUPACmethyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)OC)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)21(24)22-15-14-20(23)25-2/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)
InChIKeyRRGQGMUSDQDUCA-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.99
Rot. Bonds8

About methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate

methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate (PubChem CID 144633275) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
PubChem CID144633275
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
SMILESCCCCc1ccc(-c2ccc(C(=O)NCCC(=O)OC)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)21(24)22-15-14-20(23)25-2/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)
InChIKeyRRGQGMUSDQDUCA-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224
N-pentyl-4-propylbenzamide
CID 70894308
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
N-hexyl-4-propylbenzamide
CID 70894310
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 2-(4-butylphenyl)acetate
CID 10442975
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate (CID 144633275) is methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate is CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate?
The InChIKey is RRGQGMUSDQDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)21(24)22-15-14-20(23)25-2/h6-13H,3-5,14-15H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate?
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate has a molecular weight of 339.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate is sourced from PubChem (CID 144633275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).