[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate

C26H27NO3 — CID 7809575

IUPAC[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-9-20-14-16-23(17-15-20)27-25(28)19-30-26(29)24-13-8-7-12-22(24)18-21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28)
InChIKeyNCKDDDNORYUMIP-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.42
Rot. Bonds9

About [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate

[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 7809575) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID7809575
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-9-20-14-16-23(17-15-20)27-25(28)19-30-26(29)24-13-8-7-12-22(24)18-21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28)
InChIKeyNCKDDDNORYUMIP-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 23825338
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334495
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334993
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2337004
[2-(4-butylanilino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834240
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 40717948

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate (CID 7809575) is [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate is CCCCc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is NCKDDDNORYUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-9-20-14-16-23(17-15-20)27-25(28)19-30-26(29)24-13-8-7-12-22(24)18-21-10-5-4-6-11-21/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 401.51 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 7809575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).