benzhydryl 2-[(4-butoxybenzoyl)amino]acetate

C26H27NO4 — CID 7905876

IUPACbenzhydryl 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-2-3-18-30-23-16-14-22(15-17-23)26(29)27-19-24(28)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,25H,2-3,18-19H2,1H3,(H,27,29)
InChIKeyAGHPKCFTDDOXRD-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.93
Rot. Bonds10

About benzhydryl 2-[(4-butoxybenzoyl)amino]acetate

benzhydryl 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 7905876) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzhydryl 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID7905876
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namebenzhydryl 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-2-3-18-30-23-16-14-22(15-17-23)26(29)27-19-24(28)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,25H,2-3,18-19H2,1H3,(H,27,29)
InChIKeyAGHPKCFTDDOXRD-UHFFFAOYSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
benzhydryl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 4223105
[(1S)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884561
[(1R)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884562
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7703332
(4-oxo-4-phenylbutyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 42965639

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of benzhydryl 2-[(4-butoxybenzoyl)amino]acetate (CID 7905876) is benzhydryl 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for benzhydryl 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for benzhydryl 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is AGHPKCFTDDOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-2-3-18-30-23-16-14-22(15-17-23)26(29)27-19-24(28)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,25H,2-3,18-19H2,1H3,(H,27,29).
What are the key properties of benzhydryl 2-[(4-butoxybenzoyl)amino]acetate?
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 417.51 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 7905876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).